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Compile Data Set for Download or QSAR

Found 108 hits of Enz. Inhib. data with enzyme = 'C-C chemokine receptor type 5' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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
AffyNet 
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
AffyNet 
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
Show InChI InChI=1S/C24H35N9O2S/c1-14(2)24-29-26-15(3)33(24)18-10-16-4-5-17(11-18)32(16)9-8-20(21-7-6-19(13-34)36-21)25-23(35)12-22-27-30-31-28-22/h6-7,14,16-18,20,34H,4-5,8-13H2,1-3H3,(H,25,35)(H,27,28,30,31)/t16?,17?,18?,20-/m0/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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
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

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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
Show InChI InChI=1S/C23H32ClN9OS/c1-13(2)23-29-26-14(3)33(23)17-10-15-4-5-16(11-17)32(15)9-8-18(19-6-7-20(24)35-19)25-22(34)12-21-27-30-31-28-21/h6-7,13,15-18H,4-5,8-12H2,1-3H3,(H,25,34)(H,27,28,30,31)/t15?,16?,17?,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
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
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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))
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))
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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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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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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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))
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
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))
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))
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))
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-]
Show InChI InChI=1S/C24H32N10OS/c1-14(2)24-30-27-15(3)34(24)18-11-16-5-6-17(12-18)33(16)10-9-19(20-7-8-23(25-4)36-20)26-22(35)13-21-28-31-32-29-21/h7-8,14,16-19H,5-6,9-13H2,1-3H3,(H,26,35)(H,28,29,31,32)/t16?,17?,18?,19-/m0/s1
PDB

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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))
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 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
Show InChI InChI=1S/C24H35N9OS/c1-14(2)24-29-26-16(4)33(24)19-11-17-6-7-18(12-19)32(17)10-9-20(21-8-5-15(3)35-21)25-23(34)13-22-27-30-31-28-22/h5,8,14,17-20H,6-7,9-13H2,1-4H3,(H,25,34)(H,27,28,30,31)/t17?,18?,19?,20-/m0/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
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