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Compile Data Set for Download or QSAR

Found 14 hits of kd data for polymerid = 50002103,50004799,50004800,50005700,7256   
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))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/an/a 3n/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to CCR5


J Med Chem 55: 9363-92 (2012)

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


(Homo sapiens (Human))
BDBM50339033
PNG
(5-[(4-(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)...)
Show SMILES CCO[C@@H]1Cc2cc(ccc2[C@H]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)C(F)(F)F
Show InChI InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1
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n/an/an/a 3.10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Activation of CCR5 in human PBMC cells


ACS Med Chem Lett 1: 483-487 (2010)

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


(Mus musculus)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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n/an/an/a 11n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to CCR5 in NY1DD transgenic mouse brain membrane


Proc Natl Acad Sci U S A 104: 6061-5 (2007)

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


(Mus musculus)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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n/an/an/a 21n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to CCR5 in C57BL/6J mouse brain membrane


Proc Natl Acad Sci U S A 104: 6061-5 (2007)

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


(Homo sapiens (Human))
BDBM50334986
PNG
(4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1...)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](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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n/an/an/a 25n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to CCR5


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378981
PNG
(CHEMBL2011439)
Show SMILES Brc1ccc(OCc2ccccc2)c(CNCc2ccccn2)c1
Show InChI InChI=1S/C20H19BrN2O/c21-18-9-10-20(24-15-16-6-2-1-3-7-16)17(12-18)13-22-14-19-8-4-5-11-23-19/h1-12,22H,13-15H2
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n/an/an/a 8.20E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378980
PNG
(CHEMBL1618631)
Show SMILES CC(C)NCc1cc(Br)ccc1OCc1ccccc1
Show InChI InChI=1S/C17H20BrNO/c1-13(2)19-11-15-10-16(18)8-9-17(15)20-12-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3
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n/an/an/a 1.00E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378978
PNG
(CHEMBL2011440)
Show SMILES COc1nc(Cl)c(Cl)nc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H6Cl3N3O3S2/c1-18-9-8(13-6(11)7(12)14-9)15-20(16,17)5-3-2-4(10)19-5/h2-3H,1H3,(H,13,15)
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n/an/an/a 1.08E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 after 1 min by SPR assay


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378978
PNG
(CHEMBL2011440)
Show SMILES COc1nc(Cl)c(Cl)nc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H6Cl3N3O3S2/c1-18-9-8(13-6(11)7(12)14-9)15-20(16,17)5-3-2-4(10)19-5/h2-3H,1H3,(H,13,15)
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n/an/an/a 1.75E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378983
PNG
(CHEMBL1907216)
Show SMILES Brc1ccc(OCc2ccccc2)c(CNCC2CCCO2)c1
Show InChI InChI=1S/C19H22BrNO2/c20-17-8-9-19(23-14-15-5-2-1-3-6-15)16(11-17)12-21-13-18-7-4-10-22-18/h1-3,5-6,8-9,11,18,21H,4,7,10,12-14H2
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n/an/an/a 1.84E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
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n/an/an/a 2.26E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378982
PNG
(CHEMBL1623307)
Show SMILES CC(C)(CO)NCc1cc(Br)ccc1OCc1ccccc1
Show InChI InChI=1S/C18H22BrNO2/c1-18(2,13-21)20-11-15-10-16(19)8-9-17(15)22-12-14-6-4-3-5-7-14/h3-10,20-21H,11-13H2,1-2H3
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n/an/an/a 2.75E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378979
PNG
(CHEMBL2011441)
Show SMILES COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)
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n/an/an/a 2.86E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 after 1 min by SPR assay


ACS Med Chem Lett 2: 549-554 (2011)

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


(Homo sapiens (Human))
BDBM50378977
PNG
(CHEMBL1621896)
Show SMILES COc1ccc(Br)cc1CN1CCCC(C1)C(=O)N1CCCCC1
Show InChI InChI=1S/C19H27BrN2O2/c1-24-18-8-7-17(20)12-16(18)14-21-9-5-6-15(13-21)19(23)22-10-3-2-4-11-22/h7-8,12,15H,2-6,9-11,13-14H2,1H3
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n/an/an/a 4.90E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis


ACS Med Chem Lett 2: 549-554 (2011)

More data for this
Ligand-Target Pair