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Patent code US10167299

Compile Data Set for Download or QSAR
Found 125 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313972
PNG
(US10167299, Example 22)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21?,22?,23?,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.05n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314043
PNG
(US10167299, Example 157)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(F)s1
Show InChI InChI=1S/C23H32FN9OS/c1-14(2)23-29-28-15(3)33(23)18-10-16-4-5-17(11-18)31(16)9-8-19(20-6-7-21(24)35-20)27-22(34)12-32-26-13-25-30-32/h6-7,13-14,16-19H,4-5,8-12H2,1-3H3,(H,27,34)/t16?,17?,18?,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.23n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314046
PNG
(US10167299, Example 160)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(CO)s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.34n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314056
PNG
(US10167299, Example 170)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(OC(C)=O)s1
Show InChI InChI=1S/C29H43N5O3S/c1-18(2)28-32-31-19(3)34(28)24-16-22-10-11-23(17-24)33(22)15-14-25(26-12-13-27(38-26)37-20(4)35)30-29(36)21-8-6-5-7-9-21/h12-13,18,21-25H,5-11,14-17H2,1-4H3,(H,30,36)/t22?,23?,24?,25-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.38n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313989
PNG
(US10167299, Example 39)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(F)s1
Show InChI InChI=1S/C26H38FN5OS/c1-16(2)25-30-29-17(3)32(25)21-14-19-8-9-20(15-21)31(19)13-12-22(23-10-11-24(27)34-23)28-26(33)18-6-4-5-7-18/h10-11,16,18-22H,4-9,12-15H2,1-3H3,(H,28,33)/t19?,20?,21?,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.41n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314054
PNG
(US10167299, Example 168)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(Cl)s1
Show InChI InChI=1S/C23H31ClN6OS/c1-14(2)23-28-27-15(3)30(23)18-12-16-4-5-17(13-18)29(16)11-9-19(26-22(31)8-10-25)20-6-7-21(24)32-20/h6-7,14,16-19H,4-5,8-9,11-13H2,1-3H3,(H,26,31)/t16?,17?,18?,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.54n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313993
PNG
(US10167299, Example 65)
Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCCC1
Show InChI InChI=1S/C29H45N5OS/c1-5-25-13-14-27(36-25)26(30-29(35)21-9-7-6-8-10-21)15-16-33-22-11-12-23(33)18-24(17-22)34-20(4)31-32-28(34)19(2)3/h13-14,19,21-24,26H,5-12,15-18H2,1-4H3,(H,30,35)/t22?,23?,24?,26-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1.62n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314057
PNG
(US10167299, Example 171)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(s1)C(=O)N(C)C
Show InChI InChI=1S/C30H46N6O2S/c1-19(2)28-33-32-20(3)36(28)24-17-22-11-12-23(18-24)35(22)16-15-25(31-29(37)21-9-7-6-8-10-21)26-13-14-27(39-26)30(38)34(4)5/h13-14,19,21-25H,6-12,15-18H2,1-5H3,(H,31,37)/t22?,23?,24?,25-/m0/s1
PDB

KEGG

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PC sid
UniChem
US Patent
n/an/a 1.64n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314032
PNG
(US10167299, Example 146)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1cccs1
Show InChI InChI=1S/C27H42N6O3S2/c1-18(2)26-30-29-19(3)33(26)23-16-21-7-8-22(17-23)32(21)14-11-24(25-6-5-15-37-25)28-27(34)20-9-12-31(13-10-20)38(4,35)36/h5-6,15,18,20-24H,7-14,16-17H2,1-4H3,(H,28,34)/t21?,22?,23?,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.75n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314019
PNG
(US10167299, Example 133)
Show SMILES COC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(F)s1
Show InChI InChI=1S/C25H34FN5O3S/c1-15-27-21-14-29(25(33)34-3)10-9-22(21)31(15)19-12-17-4-5-18(13-19)30(17)11-8-20(28-16(2)32)23-6-7-24(26)35-23/h6-7,17-20H,4-5,8-14H2,1-3H3,(H,28,32)/t17?,18?,19?,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.79n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314048
PNG
(US10167299, Example 162)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(Cl)s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1.85n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313955
PNG
(Synthesis of Compound 3 | US10167299, Example 3)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1cccs1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)22-15-20-6-7-21(16-22)33(20)13-10-23(24-5-4-14-36-24)30-26(35)19-8-11-27(28,29)12-9-19/h4-5,14,17,19-23H,6-13,15-16H2,1-3H3,(H,30,35)
PDB

KEGG

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UniChem
US Patent
n/an/a 1.95n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313994
PNG
(US10167299, Example 66)
Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCC1
Show InChI InChI=1S/C28H43N5OS/c1-5-24-12-13-26(35-24)25(29-28(34)20-8-6-7-9-20)14-15-32-21-10-11-22(32)17-23(16-21)33-19(4)30-31-27(33)18(2)3/h12-13,18,20-23,25H,5-11,14-17H2,1-4H3,(H,29,34)/t21?,22?,23?,25-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 2.02n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314036
PNG
(US10167299, Example 150)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(Cl)s1
Show InChI InChI=1S/C27H41ClN6O3S2/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35)/t20?,21?,22?,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 2.22n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313966
PNG
(US10167299, Example 16)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21?,22?,23?,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 2.23n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313964
PNG
(US10167299, Example 14)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)22-15-20-6-7-21(16-22)33(20)13-10-23(24-5-4-14-36-24)30-26(35)19-8-11-27(28,29)12-9-19/h4-5,14,17,19-23H,6-13,15-16H2,1-3H3,(H,30,35)/t20?,21?,22?,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 2.33n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314033
PNG
(US10167299, Example 147)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(C)s1
Show InChI InChI=1S/C28H44N6O3S2/c1-18(2)27-31-30-20(4)34(27)24-16-22-7-8-23(17-24)33(22)15-12-25(26-9-6-19(3)38-26)29-28(35)21-10-13-32(14-11-21)39(5,36)37/h6,9,18,21-25H,7-8,10-17H2,1-5H3,(H,29,35)/t22?,23?,24?,25-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 2.48n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313967
PNG
(US10167299, Example 17)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)c2cccs2)CC1
Show InChI InChI=1S/C24H37N5OS/c1-17(2)23-27-26-18(3)29(23)20-10-13-28(14-11-20)15-12-21(22-9-6-16-31-22)25-24(30)19-7-4-5-8-19/h6,9,16-17,19-21H,4-5,7-8,10-15H2,1-3H3,(H,25,30)/t21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 2.55n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313963
PNG
(US10167299, Example 13)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1
Show InChI InChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33)/t21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 3.40n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314034
PNG
(US10167299, Example 148)
Show SMILES COc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C28H44N6O4S2/c1-18(2)27-31-30-19(3)34(27)23-16-21-6-7-22(17-23)33(21)15-12-24(25-8-9-26(38-4)39-25)29-28(35)20-10-13-32(14-11-20)40(5,36)37/h8-9,18,20-24H,6-7,10-17H2,1-5H3,(H,29,35)/t21?,22?,23?,24-/m0/s1
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n/an/a 3.42n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314037
PNG
(N-[(1S)-3-[exo-3-(3-isopropyl-5-methyl-4H-1,2,4-tr...)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(F)s1
Show InChI InChI=1S/C27H41FN6O3S2/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35)/t20?,21?,22?,23-/m0/s1
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n/an/a 3.45n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313968
PNG
(US10167299, Example 18)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
Show InChI InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20?,21?,22?,23-/m0/s1
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n/an/a 3.73n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313992
PNG
(US10167299, Example 64)
Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCC(F)(F)CC1
Show InChI InChI=1S/C29H43F2N5OS/c1-5-24-8-9-26(38-24)25(32-28(37)20-10-13-29(30,31)14-11-20)12-15-35-21-6-7-22(35)17-23(16-21)36-19(4)33-34-27(36)18(2)3/h8-9,18,20-23,25H,5-7,10-17H2,1-4H3,(H,32,37)/t21?,22?,23?,25-/m0/s1
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n/an/a 4.63n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314005
PNG
(US10167299, Example 119)
Show SMILES COC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1nccs1
Show InChI InChI=1S/C24H34N6O3S/c1-15-26-21-14-28(24(32)33-3)9-7-22(21)30(15)19-12-17-4-5-18(13-19)29(17)10-6-20(27-16(2)31)23-25-8-11-34-23/h8,11,17-20H,4-7,9-10,12-14H2,1-3H3,(H,27,31)/t17?,18?,19?,20-/m0/s1
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n/an/a 4.77n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313976
PNG
(US10167299, Example 26)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccsc1
Show InChI InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)23-14-21-8-9-22(15-23)30(21)12-10-24(20-11-13-33-16-20)27-26(32)19-6-4-5-7-19/h11,13,16-17,19,21-24H,4-10,12,14-15H2,1-3H3,(H,27,32)/t21?,22?,23?,24-/m0/s1
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n/an/a 5.06n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313970
PNG
(US10167299, Example 20)
Show SMILES CCC1CCC(CC1)C(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)c1ccsc1
Show InChI InChI=1S/C29H45N5OS/c1-5-21-6-8-22(9-7-21)29(35)30-27(23-13-15-36-18-23)12-14-33-24-10-11-25(33)17-26(16-24)34-20(4)31-32-28(34)19(2)3/h13,15,18-19,21-22,24-27H,5-12,14,16-17H2,1-4H3,(H,30,35)/t21?,22?,24?,25?,26?,27-/m0/s1
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n/an/a 5.14n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314055
PNG
(US10167299, Example 169)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(F)s1
Show InChI InChI=1S/C23H31FN6OS/c1-14(2)23-28-27-15(3)30(23)18-12-16-4-5-17(13-18)29(16)11-9-19(26-22(31)8-10-25)20-6-7-21(24)32-20/h6-7,14,16-19H,4-5,8-9,11-13H2,1-3H3,(H,26,31)/t16?,17?,18?,19-/m0/s1
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n/an/a 6.32n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314052
PNG
(US10167299, Example 166)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(CO)s1
Show InChI InChI=1S/C24H34N6O2S/c1-15(2)24-28-27-16(3)30(24)19-12-17-4-5-18(13-19)29(17)11-9-21(26-23(32)8-10-25)22-7-6-20(14-31)33-22/h6-7,15,17-19,21,31H,4-5,8-9,11-14H2,1-3H3,(H,26,32)/t17?,18?,19?,21-/m0/s1
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n/an/a 6.54n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314017
PNG
(US10167299, Example 131)
Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(C)=O)c1ccc(F)s1
Show InChI InChI=1S/C25H34FN5O2S/c1-15-27-22-14-29(17(3)33)10-9-23(22)31(15)20-12-18-4-5-19(13-20)30(18)11-8-21(28-16(2)32)24-6-7-25(26)34-24/h6-7,18-21H,4-5,8-14H2,1-3H3,(H,28,32)/t18?,19?,20?,21-/m0/s1
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n/an/a 6.57n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313958
PNG
(US10167299, Example 6)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C(C)CCC(C)(F)F)c1cccnc1
Show InChI InChI=1S/C28H42F2N6O/c1-18(2)26-34-33-20(4)36(26)24-15-22-8-9-23(16-24)35(22)14-11-25(21-7-6-13-31-17-21)32-27(37)19(3)10-12-28(5,29)30/h6-7,13,17-19,22-25H,8-12,14-16H2,1-5H3,(H,32,37)/t19?,22?,23?,24?,25-/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313979
PNG
(US10167299, Example 29 | US10167299, Example 73)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1
Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-15-21-6-7-22(16-23)34(21)14-11-24(25-8-5-18(3)37-25)31-27(36)20-9-12-28(29,30)13-10-20/h5,8,17,20-24H,6-7,9-16H2,1-4H3,(H,31,36)/t21?,22?,23?,24-/m0/s1
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n/an/a 7.28n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM160935
PNG
(US10167299, Maraviroc | US9107954, maraviroc)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23?,24?,25?,26-/m0/s1
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US Patent
n/an/a 7.38n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314050
PNG
(US10167299, Example 164)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1cccs1
Show InChI InChI=1S/C23H32N6OS/c1-15(2)23-27-26-16(3)29(23)19-13-17-6-7-18(14-19)28(17)11-9-20(21-5-4-12-31-21)25-22(30)8-10-24/h4-5,12,15,17-20H,6-9,11,13-14H2,1-3H3,(H,25,30)/t17?,18?,19?,20-/m0/s1
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n/an/a 7.38n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314035
PNG
(US10167299, Example 149)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(CC1)S(C)(=O)=O)c1ccc(s1)[N+]#[C-]
Show InChI InChI=1S/C28H41N7O3S2/c1-18(2)27-32-31-19(3)35(27)23-16-21-6-7-22(17-23)34(21)15-12-24(25-8-9-26(29-4)39-25)30-28(36)20-10-13-33(14-11-20)40(5,37)38/h8-9,18,20-24H,6-7,10-17H2,1-3,5H3,(H,30,36)/t21?,22?,23?,24-/m0/s1
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n/an/a 7.89n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314038
PNG
(US10167299, Example 152)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1cccs1
Show InChI InChI=1S/C23H33N9OS/c1-15(2)23-28-27-16(3)32(23)19-11-17-6-7-18(12-19)30(17)9-8-20(21-5-4-10-34-21)26-22(33)13-31-25-14-24-29-31/h4-5,10,14-15,17-20H,6-9,11-13H2,1-3H3,(H,26,33)/t17?,18?,19?,20-/m0/s1
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n/an/a 7.98n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314053
PNG
(US10167299, Example 167)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(s1)[N+]#[C-]
Show InChI InChI=1S/C24H31N7OS/c1-15(2)24-29-28-16(3)31(24)19-13-17-5-6-18(14-19)30(17)12-10-20(27-22(32)9-11-25)21-7-8-23(26-4)33-21/h7-8,15,17-20H,5-6,9-10,12-14H2,1-3H3,(H,27,32)/t17?,18?,19?,20-/m0/s1
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n/an/a 7.98n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313999
PNG
(US10167299, Example 113)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)s1
Show InChI InChI=1S/C27H40ClN5OS/c1-17(2)26-31-30-18(3)33(26)22-15-20-9-10-21(16-22)32(20)14-13-23(24-11-12-25(28)35-24)29-27(34)19-7-5-4-6-8-19/h11-12,17,19-23H,4-10,13-16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-/m0/s1
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n/an/a 8.14n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314041
PNG
(US10167299, Example 155)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(s1)[N+]#[C-]
Show InChI InChI=1S/C24H32N10OS/c1-15(2)24-30-29-16(3)34(24)19-11-17-5-6-18(12-19)32(17)10-9-20(21-7-8-23(25-4)36-21)28-22(35)13-33-27-14-26-31-33/h7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35)/t17?,18?,19?,20-/m0/s1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314023
PNG
(US10167299, Example 137)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(C)=O)s1
Show InChI InChI=1S/C29H42F2N6O2S/c1-17(2)27-35-34-18(3)37(27)23-15-21-5-6-22(16-23)36(21)14-11-24(25-7-8-26(40-25)32-19(4)38)33-28(39)20-9-12-29(30,31)13-10-20/h7-8,17,20-24H,5-6,9-16H2,1-4H3,(H,32,38)(H,33,39)/t21?,22?,23?,24-/m0/s1
PDB

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US Patent
n/an/a 8.23n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313979
PNG
(US10167299, Example 29 | US10167299, Example 73)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1
Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-15-21-6-7-22(16-23)34(21)14-11-24(25-8-5-18(3)37-25)31-27(36)20-9-12-28(29,30)13-10-20/h5,8,17,20-24H,6-7,9-16H2,1-4H3,(H,31,36)/t21?,22?,23?,24-/m0/s1
PDB

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n/an/a 8.23n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314021
PNG
(US10167299, Example 135)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(F)s1
Show InChI InChI=1S/C27H38FN5O2S/c1-16(2)27(35)31-11-10-24-23(15-31)29-17(3)33(24)21-13-19-5-6-20(14-21)32(19)12-9-22(30-18(4)34)25-7-8-26(28)36-25/h7-8,16,19-22H,5-6,9-15H2,1-4H3,(H,30,34)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 8.28n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314060
PNG
(US10167299, PF-232798The)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1
Show InChI InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23?,24?,25?,26-/m0/s1
PDB

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n/an/a 8.29n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314051
PNG
(US10167299, Example 165)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CC#N)c1ccc(C)s1
Show InChI InChI=1S/C24H34N6OS/c1-15(2)24-28-27-17(4)30(24)20-13-18-6-7-19(14-20)29(18)12-10-21(26-23(31)9-11-25)22-8-5-16(3)32-22/h5,8,15,18-21H,6-7,9-10,12-14H2,1-4H3,(H,26,31)/t18?,19?,20?,21-/m0/s1
PDB

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n/an/a 8.29n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313991
PNG
(US10167299, Example 43)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C32H45F2N5O2S/c1-20(2)31(41)37-13-9-29-28(18-37)35-21(3)39(29)26-16-24-4-5-25(17-26)38(24)14-8-27(23-10-15-42-19-23)36-30(40)22-6-11-32(33,34)12-7-22/h10,15,19-20,22,24-27H,4-9,11-14,16-18H2,1-3H3,(H,36,40)/t24?,25?,26?,27-/m0/s1
PDB

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n/an/a 8.34n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313982
PNG
(US10167299, Example 32)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)c1ccccc1)c1ccc(C)s1
Show InChI InChI=1S/C28H37N5OS/c1-18(2)27-31-30-20(4)33(27)24-16-22-11-12-23(17-24)32(22)15-14-25(26-13-10-19(3)35-26)29-28(34)21-8-6-5-7-9-21/h5-10,13,18,22-25H,11-12,14-17H2,1-4H3,(H,29,34)/t22?,23?,24?,25-/m0/s1
PDB

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n/an/a 8.35n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314047
PNG
(US10167299, Example 161)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(s1)[N+]#[C-]
PDB

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n/an/a 8.36n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314027
PNG
(US10167299, Example 141)
Show SMILES CNC(=O)c1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCCC1
Show InChI InChI=1S/C29H44N6O2S/c1-18(2)27-33-32-19(3)35(27)23-16-21-10-11-22(17-23)34(21)15-14-24(25-12-13-26(38-25)29(37)30-4)31-28(36)20-8-6-5-7-9-20/h12-13,18,20-24H,5-11,14-17H2,1-4H3,(H,30,37)(H,31,36)/t21?,22?,23?,24-/m0/s1
PDB

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n/an/a 8.36n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314029
PNG
(US10167299, Example 143 | US10167299, Example 144)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(s1)C#N
Show InChI InChI=1S/C28H38N6O2S/c1-17(2)28(36)32-11-10-26-25(16-32)30-18(3)34(26)22-13-20-5-6-21(14-22)33(20)12-9-24(31-19(4)35)27-8-7-23(15-29)37-27/h7-8,17,20-22,24H,5-6,9-14,16H2,1-4H3,(H,31,35)/t20?,21?,22?,24-/m0/s1
PDB

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n/an/a 8.53n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314045
PNG
(US10167299, Example 159)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(C)s1
PDB

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n/an/a 8.76n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313965
PNG
(US10167299, Example 15)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccs2)CC1
Show InChI InChI=1S/C25H39N5OS/c1-18(2)24-28-27-19(3)30(24)21-11-14-29(15-12-21)16-13-22(23-10-7-17-32-23)26-25(31)20-8-5-4-6-9-20/h7,10,17-18,20-22H,4-6,8-9,11-16H2,1-3H3,(H,26,31)/t22-/m0/s1
PDB

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n/an/a 9.22n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313997
PNG
(US10167299, Example 88)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cc(C)cs1
Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-14-21-5-6-22(15-23)34(21)12-9-24(25-13-18(3)16-37-25)31-27(36)20-7-10-28(29,30)11-8-20/h13,16-17,20-24H,5-12,14-15H2,1-4H3,(H,31,36)/t21?,22?,23?,24-/m0/s1
PDB

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n/an/a 9.26n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314000
PNG
(US10167299, Example 114)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(Cl)s1
Show InChI InChI=1S/C26H38ClN5OS/c1-16(2)25-30-29-17(3)32(25)21-14-19-8-9-20(15-21)31(19)13-12-22(23-10-11-24(27)34-23)28-26(33)18-6-4-5-7-18/h10-11,16,18-22H,4-9,12-15H2,1-3H3,(H,28,33)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 9.27n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313987
PNG
(US10167299, Example 37)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)s1
Show InChI InChI=1S/C27H38F3N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 9.33n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313988
PNG
(US10167299, Example 38)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(F)s1
Show InChI InChI=1S/C27H40FN5OS/c1-17(2)26-31-30-18(3)33(26)22-15-20-9-10-21(16-22)32(20)14-13-23(24-11-12-25(28)35-24)29-27(34)19-7-5-4-6-8-19/h11-12,17,19-23H,4-10,13-16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-/m0/s1
PDB

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n/an/a 9.33n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314058
PNG
(US10167299, Example 172)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1cnnn1)c1cccs1
Show InChI InChI=1S/C23H33N9OS/c1-15(2)23-27-26-16(3)32(23)19-11-17-6-7-18(12-19)31(17)9-8-20(21-5-4-10-34-21)25-22(33)13-30-14-24-28-29-30/h4-5,10,14-15,17-20H,6-9,11-13H2,1-3H3,(H,25,33)/t17?,18?,19?,20-/m0/s1
PDB

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n/an/a 9.38n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313995
PNG
(US10167299, Example 70)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(s1)C#N
Show InChI InChI=1S/C28H38F2N6OS/c1-17(2)26-34-33-18(3)36(26)22-14-20-4-5-21(15-22)35(20)13-10-24(25-7-6-23(16-31)38-25)32-27(37)19-8-11-28(29,30)12-9-19/h6-7,17,19-22,24H,4-5,8-15H2,1-3H3,(H,32,37)/t20?,21?,22?,24-/m0/s1
PDB

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n/an/a 9.45n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314028
PNG
(US10167299, Example 142)
Show SMILES CNC(=O)c1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCC1
Show InChI InChI=1S/C28H42N6O2S/c1-17(2)26-32-31-18(3)34(26)22-15-20-9-10-21(16-22)33(20)14-13-23(30-27(35)19-7-5-6-8-19)24-11-12-25(37-24)28(36)29-4/h11-12,17,19-23H,5-10,13-16H2,1-4H3,(H,29,36)(H,30,35)/t20?,21?,22?,23-/m0/s1
PDB

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n/an/a 9.55n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314024
PNG
(US10167299, Example 138)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(NC(C)=O)s1
Show InChI InChI=1S/C29H44N6O2S/c1-18(2)28-33-32-19(3)35(28)24-16-22-10-11-23(17-24)34(22)15-14-25(26-12-13-27(38-26)30-20(4)36)31-29(37)21-8-6-5-7-9-21/h12-13,18,21-25H,5-11,14-17H2,1-4H3,(H,30,36)(H,31,37)/t22?,23?,24?,25-/m0/s1
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n/an/a 9.75n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313981
PNG
(US10167299, Example 31)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(C)s1
Show InChI InChI=1S/C27H41N5OS/c1-17(2)26-30-29-19(4)32(26)23-15-21-10-11-22(16-23)31(21)14-13-24(25-12-9-18(3)34-25)28-27(33)20-7-5-6-8-20/h9,12,17,20-24H,5-8,10-11,13-16H2,1-4H3,(H,28,33)/t21?,22?,23?,24-/m0/s1
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n/an/a 9.76n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314042
PNG
(US10167299, Example 156)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(Cl)s1
Show InChI InChI=1S/C23H32ClN9OS/c1-14(2)23-29-28-15(3)33(23)18-10-16-4-5-17(11-18)31(16)9-8-19(20-6-7-21(24)35-20)27-22(34)12-32-26-13-25-30-32/h6-7,13-14,16-19H,4-5,8-12H2,1-3H3,(H,27,34)/t16?,17?,18?,19-/m0/s1
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n/an/a 9.85n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314001
PNG
(US10167299, Example 115)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1nccs1
Show InChI InChI=1S/C26H38F2N6OS/c1-16(2)23-32-31-17(3)34(23)21-14-19-4-5-20(15-21)33(19)12-8-22(25-29-11-13-36-25)30-24(35)18-6-9-26(27,28)10-7-18/h11,13,16,18-22H,4-10,12,14-15H2,1-3H3,(H,30,35)/t19?,20?,21?,22-/m0/s1
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n/an/a 10.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313998
PNG
(US10167299, Example 112)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(Cl)s1
Show InChI InChI=1S/C27H38ClF2N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19?,20?,21?,22-/m0/s1
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n/an/a 10.4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314010
PNG
(US10167299, Example 124)
Show SMILES CCC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(C)=O)c1nccs1
Show InChI InChI=1S/C25H36N6O2S/c1-4-24(33)28-21(25-26-9-12-34-25)7-11-30-18-5-6-19(30)14-20(13-18)31-16(2)27-22-15-29(17(3)32)10-8-23(22)31/h9,12,18-21H,4-8,10-11,13-15H2,1-3H3,(H,28,33)/t18?,19?,20?,21-/m0/s1
PDB

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n/an/a 11.2n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313977
PNG
(US10167299, Example 27)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1csc2ccccc12
Show InChI InChI=1S/C31H41F2N5OS/c1-19(2)29-36-35-20(3)38(29)24-16-22-8-9-23(17-24)37(22)15-12-27(26-18-40-28-7-5-4-6-25(26)28)34-30(39)21-10-13-31(32,33)14-11-21/h4-7,18-19,21-24,27H,8-17H2,1-3H3,(H,34,39)/t22?,23?,24?,27-/m0/s1
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n/an/a 11.4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313971
PNG
(US10167299, Example 21 | US10167299, Example 23)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)CC1
Show InChI InChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)21-6-12-31(13-7-21)14-8-22(20-9-15-34-16-20)28-24(33)19-4-10-25(26,27)11-5-19/h9,15-17,19,21-22H,4-8,10-14H2,1-3H3,(H,28,33)/t22-/m0/s1
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n/an/a 11.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314009
PNG
(US10167299, Example 123)
Show SMILES CCCC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1nccs1
Show InChI InChI=1S/C26H38N6O2S/c1-4-5-25(34)30-11-9-24-23(16-30)28-17(2)32(24)21-14-19-6-7-20(15-21)31(19)12-8-22(29-18(3)33)26-27-10-13-35-26/h10,13,19-22H,4-9,11-12,14-16H2,1-3H3,(H,29,33)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 12.1n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314011
PNG
(US10167299, Example 125)
Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(C)=O)c1ccc(Cl)s1
Show InChI InChI=1S/C25H34ClN5O2S/c1-15-27-22-14-29(17(3)33)10-9-23(22)31(15)20-12-18-4-5-19(13-20)30(18)11-8-21(28-16(2)32)24-6-7-25(26)34-24/h6-7,18-21H,4-5,8-14H2,1-3H3,(H,28,32)/t18?,19?,20?,21-/m0/s1
PDB

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n/an/a 12.2n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314025
PNG
(US10167299, Example 139)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(NC(C)=O)s1
Show InChI InChI=1S/C28H42N6O2S/c1-17(2)27-32-31-18(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-24(30-28(36)20-7-5-6-8-20)25-11-12-26(37-25)29-19(4)35/h11-12,17,20-24H,5-10,13-16H2,1-4H3,(H,29,35)(H,30,36)/t21?,22?,23?,24-/m0/s1
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n/an/a 12.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314049
PNG
(US10167299, Example 163)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1ccc(F)s1
PDB

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n/an/a 13.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314031
PNG
(US10167299, Example 145)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cc(C)cs1
Show InChI InChI=1S/C28H41N5O2S/c1-17(2)28(35)31-10-9-26-25(15-31)29-19(4)33(26)23-13-21-6-7-22(14-23)32(21)11-8-24(30-20(5)34)27-12-18(3)16-36-27/h12,16-17,21-24H,6-11,13-15H2,1-5H3,(H,30,34)/t21?,22?,23?,24-/m0/s1
PDB

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n/an/a 13.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314039
PNG
(US10167299, Example 153)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(C)s1
Show InChI InChI=1S/C24H35N9OS/c1-15(2)24-29-28-17(4)33(24)20-11-18-6-7-19(12-20)31(18)10-9-21(22-8-5-16(3)35-22)27-23(34)13-32-26-14-25-30-32/h5,8,14-15,18-21H,6-7,9-13H2,1-4H3,(H,27,34)/t18?,19?,20?,21-/m0/s1
PDB

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n/an/a 13.4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314026
PNG
(US10167299, Example 140)
Show SMILES CNC(=O)c1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCC(F)(F)CC1
Show InChI InChI=1S/C29H42F2N6O2S/c1-17(2)26-35-34-18(3)37(26)22-15-20-5-6-21(16-22)36(20)14-11-23(24-7-8-25(40-24)28(39)32-4)33-27(38)19-9-12-29(30,31)13-10-19/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,32,39)(H,33,38)/t20?,21?,22?,23-/m0/s1
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n/an/a 13.7n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314029
PNG
(US10167299, Example 143 | US10167299, Example 144)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(s1)C#N
Show InChI InChI=1S/C28H38N6O2S/c1-17(2)28(36)32-11-10-26-25(16-32)30-18(3)34(26)22-13-20-5-6-21(14-22)33(20)12-9-24(31-19(4)35)27-8-7-23(15-29)37-27/h7-8,17,20-22,24H,5-6,9-14,16H2,1-4H3,(H,31,35)/t20?,21?,22?,24-/m0/s1
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n/an/a 13.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314015
PNG
(US10167299, Example 129)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(Cl)s1
Show InChI InChI=1S/C27H38ClN5O2S/c1-16(2)27(35)31-11-10-24-23(15-31)29-17(3)33(24)21-13-19-5-6-20(14-21)32(19)12-9-22(30-18(4)34)25-7-8-26(28)36-25/h7-8,16,19-22H,5-6,9-15H2,1-4H3,(H,30,34)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 14.2n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314044
PNG
(US10167299, Example 158)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1nnn[nH]1)c1cccs1
PDB

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n/an/a 14.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313956
PNG
(US10167299, Example 4)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CCC(NC(C)=O)c1cccs1
Show InChI InChI=1S/C22H33N5OS/c1-14(2)22-25-24-15(3)27(22)19-12-17-7-8-18(13-19)26(17)10-9-20(23-16(4)28)21-6-5-11-29-21/h5-6,11,14,17-20H,7-10,12-13H2,1-4H3,(H,23,28)
PDB

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n/an/a 15n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314002
PNG
(US10167299, Example 116)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1nccs1
Show InChI InChI=1S/C26H40N6OS/c1-17(2)24-30-29-18(3)32(24)22-15-20-9-10-21(16-22)31(20)13-11-23(26-27-12-14-34-26)28-25(33)19-7-5-4-6-8-19/h12,14,17,19-23H,4-11,13,15-16H2,1-3H3,(H,28,33)/t20?,21?,22?,23-/m0/s1
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US Patent
n/an/a 15.6n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313990
PNG
(US10167299, Example 42)
Show SMILES CC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C30H41F2N5O2S/c1-19-33-27-17-35(20(2)38)12-8-28(27)37(19)25-15-23-3-4-24(16-25)36(23)13-7-26(22-9-14-40-18-22)34-29(39)21-5-10-30(31,32)11-6-21/h9,14,18,21,23-26H,3-8,10-13,15-17H2,1-2H3,(H,34,39)/t23?,24?,25?,26-/m0/s1
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US Patent
n/an/a 15.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314003
PNG
(US10167299, Example 117)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1nccs1
Show InChI InChI=1S/C25H38N6OS/c1-16(2)23-29-28-17(3)31(23)21-14-19-8-9-20(15-21)30(19)12-10-22(25-26-11-13-33-25)27-24(32)18-6-4-5-7-18/h11,13,16,18-22H,4-10,12,14-15H2,1-3H3,(H,27,32)/t19?,20?,21?,22-/m0/s1
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n/an/a 16.1n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314004
PNG
(US10167299, Example 118)
Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(C)=O)c1nccs1
Show InChI InChI=1S/C24H34N6O2S/c1-15-26-22-14-28(17(3)32)9-7-23(22)30(15)20-12-18-4-5-19(13-20)29(18)10-6-21(27-16(2)31)24-25-8-11-33-24/h8,11,18-21H,4-7,9-10,12-14H2,1-3H3,(H,27,31)/t18?,19?,20?,21-/m0/s1
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n/an/a 16.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314014
PNG
(US10167299, Example 128)
Show SMILES CCCC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(Cl)s1
Show InChI InChI=1S/C27H38ClN5O2S/c1-4-5-27(35)31-12-11-24-23(16-31)29-17(2)33(24)21-14-19-6-7-20(15-21)32(19)13-10-22(30-18(3)34)25-8-9-26(28)36-25/h8-9,19-22H,4-7,10-16H2,1-3H3,(H,30,34)/t19?,20?,21?,22-/m0/s1
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n/an/a 17.5n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314016
PNG
(US10167299, Example 130)
Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(=O)C1CC1)c1ccc(Cl)s1
Show InChI InChI=1S/C27H36ClN5O2S/c1-16-29-23-15-31(27(35)18-3-4-18)11-10-24(23)33(16)21-13-19-5-6-20(14-21)32(19)12-9-22(30-17(2)34)25-7-8-26(28)36-25/h7-8,18-22H,3-6,9-15H2,1-2H3,(H,30,34)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 18.5n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313969
PNG
(US10167299, Example 19)
Show SMILES CCC1CCC(CC1)C(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)c1cccs1
Show InChI InChI=1S/C29H45N5OS/c1-5-21-8-10-22(11-9-21)29(35)30-26(27-7-6-16-36-27)14-15-33-23-12-13-24(33)18-25(17-23)34-20(4)31-32-28(34)19(2)3/h6-7,16,19,21-26H,5,8-15,17-18H2,1-4H3,(H,30,35)/t21?,22?,23?,24?,25?,26-/m0/s1
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n/an/a 21.5n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313960
PNG
(Synthesis of Compound 8 | US10167299, Example 8)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccnc1
Show InChI InChI=1S/C28H42N6O/c1-19(2)27-32-31-20(3)34(27)25-16-23-11-12-24(17-25)33(23)15-13-26(22-10-7-14-29-18-22)30-28(35)21-8-5-4-6-9-21/h7,10,14,18-19,21,23-26H,4-6,8-9,11-13,15-17H2,1-3H3,(H,30,35)/t23?,24?,25?,26-/m0/s1
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n/an/a 21.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314012
PNG
(US10167299, Example 126)
Show SMILES COC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(Cl)s1
Show InChI InChI=1S/C25H34ClN5O3S/c1-15-27-21-14-29(25(33)34-3)10-9-22(21)31(15)19-12-17-4-5-18(13-19)30(17)11-8-20(28-16(2)32)23-6-7-24(26)35-23/h6-7,17-20H,4-5,8-14H2,1-3H3,(H,28,32)/t17?,18?,19?,20-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314020
PNG
(US10167299, Example 134)
Show SMILES CCC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(F)s1
Show InChI InChI=1S/C26H36FN5O2S/c1-4-26(34)30-11-10-23-22(15-30)28-16(2)32(23)20-13-18-5-6-19(14-20)31(18)12-9-21(29-17(3)33)24-7-8-25(27)35-24/h7-8,18-21H,4-6,9-15H2,1-3H3,(H,29,33)/t18?,19?,20?,21-/m0/s1
PDB

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n/an/a 22.1n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314022
PNG
(US10167299, Example 136)
Show SMILES CCCC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(F)s1
Show InChI InChI=1S/C27H38FN5O2S/c1-4-5-27(35)31-12-11-24-23(16-31)29-17(2)33(24)21-14-19-6-7-20(15-21)32(19)13-10-22(30-18(3)34)25-8-9-26(28)36-25/h8-9,19-22H,4-7,10-16H2,1-3H3,(H,30,34)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 22.1n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314018
PNG
(US10167299, Example 132)
Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(=O)C1CC1)c1ccc(F)s1
Show InChI InChI=1S/C27H36FN5O2S/c1-16-29-23-15-31(27(35)18-3-4-18)11-10-24(23)33(16)21-13-19-5-6-20(14-21)32(19)12-9-22(30-17(2)34)25-7-8-26(28)36-25/h7-8,18-22H,3-6,9-15H2,1-2H3,(H,30,34)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 22.2n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314013
PNG
(US10167299, Example 127)
Show SMILES CCC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1ccc(Cl)s1
Show InChI InChI=1S/C26H36ClN5O2S/c1-4-26(34)30-11-10-23-22(15-30)28-16(2)32(23)20-13-18-5-6-19(14-20)31(18)12-9-21(29-17(3)33)24-7-8-25(27)35-24/h7-8,18-21H,4-6,9-15H2,1-3H3,(H,29,33)/t18?,19?,20?,21-/m0/s1
PDB

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n/an/a 22.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314040
PNG
(US10167299, Example 154)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(CO)s1
Show InChI InChI=1S/C24H35N9O2S/c1-15(2)24-29-28-16(3)33(24)19-10-17-4-5-18(11-19)31(17)9-8-21(22-7-6-20(13-34)36-22)27-23(35)12-32-26-14-25-30-32/h6-7,14-15,17-19,21,34H,4-5,8-13H2,1-3H3,(H,27,35)/t17?,18?,19?,21-/m0/s1
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n/an/a 23.1n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313980
PNG
(US10167299, Example 30)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(C)s1
Show InChI InChI=1S/C28H43N5OS/c1-18(2)27-31-30-20(4)33(27)24-16-22-11-12-23(17-24)32(22)15-14-25(26-13-10-19(3)35-26)29-28(34)21-8-6-5-7-9-21/h10,13,18,21-25H,5-9,11-12,14-17H2,1-4H3,(H,29,34)/t22?,23?,24?,25-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314008
PNG
(US10167299, Example 122)
Show SMILES CC(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nc2CN(CCc12)C(=O)C1CC1)c1nccs1
Show InChI InChI=1S/C26H36N6O2S/c1-16-28-23-15-30(26(34)18-3-4-18)10-8-24(23)32(16)21-13-19-5-6-20(14-21)31(19)11-7-22(29-17(2)33)25-27-9-12-35-25/h9,12,18-22H,3-8,10-11,13-15H2,1-2H3,(H,29,33)/t19?,20?,21?,22-/m0/s1
PDB

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n/an/a 24.5n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313983
PNG
(US10167299, Example 33)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C)s1
Show InChI InChI=1S/C29H38FN5OS/c1-18(2)29-33-32-20(4)35(29)25-16-23-10-11-24(17-25)34(23)14-13-26(27-12-5-19(3)37-27)31-28(36)15-21-6-8-22(30)9-7-21/h5-9,12,18,23-26H,10-11,13-17H2,1-4H3,(H,31,36)/t23?,24?,25?,26-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313971
PNG
(US10167299, Example 21 | US10167299, Example 23)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)CC1
Show InChI InChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)21-6-12-31(13-7-21)14-8-22(20-9-15-34-16-20)28-24(33)19-4-10-25(26,27)11-5-19/h9,15-17,19,21-22H,4-8,10-14H2,1-3H3,(H,28,33)/t22-/m0/s1
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n/an/a 27.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314006
PNG
(US10167299, Example 120)
Show SMILES CCC(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1nccs1
Show InChI InChI=1S/C25H36N6O2S/c1-4-24(33)29-10-8-23-22(15-29)27-16(2)31(23)20-13-18-5-6-19(14-20)30(18)11-7-21(28-17(3)32)25-26-9-12-34-25/h9,12,18-21H,4-8,10-11,13-15H2,1-3H3,(H,28,32)/t18?,19?,20?,21-/m0/s1
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n/an/a 27.7n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313957
PNG
(Synthesis of Compound 5 | US10167299, Example 5)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cccnc2)CC1
Show InChI InChI=1S/C26H38F2N6O/c1-18(2)24-32-31-19(3)34(24)22-8-14-33(15-9-22)16-10-23(21-5-4-13-29-17-21)30-25(35)20-6-11-26(27,28)12-7-20/h4-5,13,17-18,20,22-23H,6-12,14-16H2,1-3H3,(H,30,35)/t23-/m0/s1
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n/an/a 29.7n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313986
PNG
(US10167299, Example 36)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(F)nc1
Show InChI InChI=1S/C27H39FN6O/c1-17(2)26-32-31-18(3)34(26)23-14-21-9-10-22(15-23)33(21)13-12-24(20-8-11-25(28)29-16-20)30-27(35)19-6-4-5-7-19/h8,11,16-17,19,21-24H,4-7,9-10,12-15H2,1-3H3,(H,30,35)/t21?,22?,23?,24-/m0/s1
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n/an/a 31.8n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM314007
PNG
(US10167299, Example 121)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1nccs1
Show InChI InChI=1S/C26H38N6O2S/c1-16(2)26(34)30-10-8-24-23(15-30)28-17(3)32(24)21-13-19-5-6-20(14-21)31(19)11-7-22(29-18(4)33)25-27-9-12-35-25/h9,12,16,19-22H,5-8,10-11,13-15H2,1-4H3,(H,29,33)/t19?,20?,21?,22-/m0/s1
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n/an/a 32.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313954
PNG
(Synthesis of Compound 2 | US10167299, Example 2)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CCC(NC(C)=O)c2cccs2)CC1
Show InChI InChI=1S/C20H31N5OS/c1-14(2)20-23-22-15(3)25(20)17-7-10-24(11-8-17)12-9-18(21-16(4)26)19-6-5-13-27-19/h5-6,13-14,17-18H,7-12H2,1-4H3,(H,21,26)
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n/an/a 32.6n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313959
PNG
(Synthesis of Compound 7 | US10167299, Example 7)
Show SMILES CCCCC(C)C(=O)N[C@@H](CCN1CCC(CC1)n1c(C)nnc1C(C)C)c1cccnc1
Show InChI InChI=1S/C26H42N6O/c1-6-7-9-20(4)26(33)28-24(22-10-8-14-27-18-22)13-17-31-15-11-23(12-16-31)32-21(5)29-30-25(32)19(2)3/h8,10,14,18-20,23-24H,6-7,9,11-13,15-17H2,1-5H3,(H,28,33)/t20?,24-/m0/s1
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n/an/a 35.2n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313953
PNG
(US10167299, Example 1)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CCC(NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1
Show InChI InChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33)
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n/an/a 36.6n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313962
PNG
(US10167299, Example 10)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccnc1
Show InChI InChI=1S/C27H40N6O/c1-18(2)26-31-30-19(3)33(26)24-15-22-10-11-23(16-24)32(22)14-12-25(21-9-6-13-28-17-21)29-27(34)20-7-4-5-8-20/h6,9,13,17-18,20,22-25H,4-5,7-8,10-12,14-16H2,1-3H3,(H,29,34)/t22?,23?,24?,25-/m0/s1
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n/an/a 36.6n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313975
PNG
(US10167299, Example 25)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)c2ccsc2)CC1
Show InChI InChI=1S/C24H37N5OS/c1-17(2)23-27-26-18(3)29(23)21-8-12-28(13-9-21)14-10-22(20-11-15-31-16-20)25-24(30)19-6-4-5-7-19/h11,15-17,19,21-22H,4-10,12-14H2,1-3H3,(H,25,30)/t22-/m0/s1
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n/an/a 37.9n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313974
PNG
(US10167299, Example 24)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccsc1
Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)24-15-22-9-10-23(16-24)31(22)13-11-25(21-12-14-34-17-21)28-27(33)20-7-5-4-6-8-20/h12,14,17-18,20,22-25H,4-11,13,15-16H2,1-3H3,(H,28,33)/t22?,23?,24?,25-/m0/s1
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n/an/a 44.6n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313978
PNG
(US10167299, Example 28)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1csc2ccccc12
Show InChI InChI=1S/C26H35N5OS/c1-16(2)26-29-28-17(3)31(26)21-13-19-9-10-20(14-21)30(19)12-11-24(27-18(4)32)23-15-33-25-8-6-5-7-22(23)25/h5-8,15-16,19-21,24H,9-14H2,1-4H3,(H,27,32)/t19?,20?,21?,24-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313961
PNG
(Synthesis of Compound 9 | US10167299, Example 9)
Show SMILES CC(C)c1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCCC2)c2cccnc2)CC1
Show InChI InChI=1S/C25H38N6O/c1-18(2)24-29-28-19(3)31(24)22-10-14-30(15-11-22)16-12-23(21-9-6-13-26-17-21)27-25(32)20-7-4-5-8-20/h6,9,13,17-18,20,22-23H,4-5,7-8,10-12,14-16H2,1-3H3,(H,27,32)/t23-/m0/s1
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n/an/a 79.3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM50031720
PNG
((Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-p...)
Show SMILES CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313984
PNG
(US10167299, Example 34)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)nc1
Show InChI InChI=1S/C28H39F3N6O/c1-17(2)26-35-34-18(3)37(26)23-14-21-5-6-22(15-23)36(21)13-10-24(20-4-7-25(29)32-16-20)33-27(38)19-8-11-28(30,31)12-9-19/h4,7,16-17,19,21-24H,5-6,8-15H2,1-3H3,(H,33,38)/t21?,22?,23?,24-/m0/s1
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n/an/a 143n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM50005836
PNG
(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
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US Patent
n/an/a 190n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM313985
PNG
(US10167299, Example 35)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(F)nc1
Show InChI InChI=1S/C28H41FN6O/c1-18(2)27-33-32-19(3)35(27)24-15-22-10-11-23(16-24)34(22)14-13-25(21-9-12-26(29)30-17-21)31-28(36)20-7-5-4-6-8-20/h9,12,17-18,20,22-25H,4-8,10-11,13-16H2,1-3H3,(H,31,36)/t22?,23?,24?,25-/m0/s1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM314062
PNG
(US10167299, Example 101)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1sc(C)cc1C
Show InChI InChI=1S/C29H45N5OS/c1-18(2)28-32-31-21(5)34(28)25-16-23-11-12-24(17-25)33(23)14-13-26(27-19(3)15-20(4)36-27)30-29(35)22-9-7-6-8-10-22/h15,18,22-26H,6-14,16-17H2,1-5H3,(H,30,35)/t23?,24?,25?,26-/m0/s1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313993
PNG
(US10167299, Example 65)
Show SMILES CCc1ccc(s1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCCCC1
Show InChI InChI=1S/C29H45N5OS/c1-5-25-13-14-27(36-25)26(30-29(35)21-9-7-6-8-10-21)15-16-33-22-11-12-23(33)18-24(17-22)34-20(4)31-32-28(34)19(2)3/h13-14,19,21-24,26H,5-12,15-18H2,1-4H3,(H,30,35)/t22?,23?,24?,26-/m0/s1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313991
PNG
(US10167299, Example 43)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C32H45F2N5O2S/c1-20(2)31(41)37-13-9-29-28(18-37)35-21(3)39(29)26-16-24-4-5-25(17-26)38(24)14-8-27(23-10-15-42-19-23)36-30(40)22-6-11-32(33,34)12-7-22/h10,15,19-20,22,24-27H,4-9,11-14,16-18H2,1-3H3,(H,36,40)/t24?,25?,26?,27-/m0/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313968
PNG
(US10167299, Example 18)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
Show InChI InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20?,21?,22?,23-/m0/s1
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SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313966
PNG
(US10167299, Example 16)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
Show InChI InChI=1S/C27H41N5OS/c1-18(2)26-30-29-19(3)32(26)23-16-21-11-12-22(17-23)31(21)14-13-24(25-10-7-15-34-25)28-27(33)20-8-5-4-6-9-20/h7,10,15,18,20-24H,4-6,8-9,11-14,16-17H2,1-3H3,(H,28,33)/t21?,22?,23?,24-/m0/s1
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n/an/a 3.02E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313964
PNG
(US10167299, Example 14)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)22-15-20-6-7-21(16-22)33(20)13-10-23(24-5-4-14-36-24)30-26(35)19-8-11-27(28,29)12-9-19/h4-5,14,17,19-23H,6-13,15-16H2,1-3H3,(H,30,35)/t20?,21?,22?,23-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM314063
PNG
(US10167299, Example 103)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1sc(C)c(C)c1C
Show InChI InChI=1S/C30H45F2N5OS/c1-17(2)28-35-34-21(6)37(28)25-15-23-7-8-24(16-25)36(23)14-11-26(27-19(4)18(3)20(5)39-27)33-29(38)22-9-12-30(31,32)13-10-22/h17,22-26H,7-16H2,1-6H3,(H,33,38)/t23?,24?,25?,26-/m0/s1
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n/an/a 3.47E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313976
PNG
(US10167299, Example 26)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccsc1
Show InChI InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)23-14-21-8-9-22(15-23)30(21)12-10-24(20-11-13-33-16-20)27-26(32)19-6-4-5-7-19/h11,13,16-17,19,21-24H,4-10,12,14-15H2,1-3H3,(H,27,32)/t21?,22?,23?,24-/m0/s1
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n/an/a 3.51E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM160935
PNG
(US10167299, Maraviroc | US9107954, maraviroc)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23?,24?,25?,26-/m0/s1
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US Patent
n/an/a 7.75E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313979
PNG
(US10167299, Example 29 | US10167299, Example 73)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C)s1
Show InChI InChI=1S/C28H41F2N5OS/c1-17(2)26-33-32-19(4)35(26)23-15-21-6-7-22(16-23)34(21)14-11-24(25-8-5-18(3)37-25)31-27(36)20-9-12-28(29,30)13-10-20/h5,8,17,20-24H,6-7,9-16H2,1-4H3,(H,31,36)/t21?,22?,23?,24-/m0/s1
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n/an/a 8.44E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM314061
PNG
(US10167299, Example 12)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccs1
Show InChI InChI=1S/C22H33N5OS/c1-14(2)22-25-24-15(3)27(22)19-12-17-7-8-18(13-19)26(17)10-9-20(23-16(4)28)21-6-5-11-29-21/h5-6,11,14,17-20H,7-10,12-13H2,1-4H3,(H,23,28)/t17?,18?,19?,20-/m0/s1
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n/an/a 9.45E+3n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313972
PNG
(US10167299, Example 22)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
Show InChI InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21?,22?,23?,24-/m0/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313970
PNG
(US10167299, Example 20)
Show SMILES CCC1CCC(CC1)C(=O)N[C@@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)c1ccsc1
Show InChI InChI=1S/C29H45N5OS/c1-5-21-6-8-22(9-7-21)29(35)30-27(23-13-15-36-18-23)12-14-33-24-10-11-25(33)17-26(16-24)34-20(4)31-32-28(34)19(2)3/h13,15,18-19,21-22,24-27H,5-12,14,16-17H2,1-4H3,(H,30,35)/t21?,22?,24?,25?,26?,27-/m0/s1
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n/an/a 1.44E+4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM313960
PNG
(Synthesis of Compound 8 | US10167299, Example 8)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccnc1
Show InChI InChI=1S/C28H42N6O/c1-19(2)27-32-31-20(3)34(27)25-16-23-11-12-24(17-25)33(23)15-13-26(22-10-7-14-29-18-22)30-28(35)21-8-5-4-6-9-21/h7,10,14,18-19,21,23-26H,4-6,8-9,11-13,15-17H2,1-3H3,(H,30,35)/t23?,24?,25?,26-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (human))
BDBM314064
PNG
(US10167299, Example 107)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cc2OCOc2s1
Show InChI InChI=1S/C28H41N5O3S/c1-17(2)26-31-30-18(3)33(26)22-13-20-9-10-21(14-22)32(20)12-11-23(25-15-24-28(37-25)36-16-35-24)29-27(34)19-7-5-4-6-8-19/h15,17,19-23H,4-14,16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...


US Patent US10167299 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%