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Compile Data Set for Download or QSAR

Found 8 hits of Enz. Inhib. data with enzyme = 'C-C chemokine receptor type 4' 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 4


(Homo sapiens (Human))
BDBM236789
PNG
(US9388149, 20 | US9580412, Example 20)
Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O
Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.20n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM236788
PNG
(US9388149, 19 | US9580412, Example 19)
Show SMILES COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O
Show InChI InChI=1S/C25H27N3O7S/c1-13-9-10-16(35-13)19(17-8-5-11-36-17)27-21-20(23(31)24(21)32)26-15-7-4-6-14(22(15)30)25(33)28(2)12-18(29)34-3/h4,6-7,9-10,17,19,26-27,30H,5,8,11-12H2,1-3H3/t17?,19-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8.10n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM236791
PNG
(US9388149, 22 | US9580412, Example 22)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O
Show InChI InChI=1S/C25H29ClN4O6S2/c1-14-5-8-17(36-14)19(18-4-3-13-37-18)28-21-20(23(32)24(21)33)27-16-7-6-15(26)25(22(16)31)38(34,35)30-11-9-29(2)10-12-30/h5-8,18-19,27-28,31H,3-4,9-13H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 9.40n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM291181
PNG
(6-chloro-2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfu...)
Show SMILES CN(C)S(=O)(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1C
Show InChI InChI=1S/C23H27N3O5S2/c1-13-10-11-16(31-13)19(17-8-6-12-32-17)25-21-20(22(27)23(21)28)24-15-7-5-9-18(14(15)2)33(29,30)26(3)4/h5,7,9-11,17,19,24-25H,6,8,12H2,1-4H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 39n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM236795
PNG
(US9388149, 2 (Diastereoisomer 1) | US9388149, 2 (D...)
Show SMILES CN(C)C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O
Show InChI InChI=1S/C23H25N3O5S/c1-12-9-10-15(31-12)17(16-8-5-11-32-16)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,16-17,24-25,27H,5,8,11H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 52n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM236787
PNG
(US9388149, 18 | US9580412, Example 18)
Show SMILES CN(CC(F)(F)F)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O
Show InChI InChI=1S/C24H24F3N3O5S/c1-12-8-9-15(35-12)17(16-7-4-10-36-16)29-19-18(21(32)22(19)33)28-14-6-3-5-13(20(14)31)23(34)30(2)11-24(25,26)27/h3,5-6,8-9,16-17,28-29,31H,4,7,10-11H2,1-2H3/t16?,17-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 97n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM236795
PNG
(US9388149, 2 (Diastereoisomer 1) | US9388149, 2 (D...)
Show SMILES CN(C)C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O
Show InChI InChI=1S/C23H25N3O5S/c1-12-9-10-15(31-12)17(16-8-5-11-32-16)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,16-17,24-25,27H,5,8,11H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 250n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM291172
PNG
(2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfuran-2-yl)...)
Show SMILES CNC(=O)c1cccc(NC2C(NC(c3ccc(C)o3)C3(C)CCCO3)C(=O)C2=O)c1O
Show InChI InChI=1S/C23H27N3O6/c1-12-8-9-15(32-12)21(23(2)10-5-11-31-23)26-17-16(19(28)20(17)29)25-14-7-4-6-13(18(14)27)22(30)24-3/h4,6-9,16-17,21,25-27H,5,10-11H2,1-3H3,(H,24,30)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 410n/an/an/an/an/an/a



GALDERMA RESEARCH & DEVELOPMENT

US Patent


Assay Description
The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...


US Patent US9580412 (2017)

More data for this
Ligand-Target Pair