Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 14 entry = 50040685 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50398339
(CHEMBL2178569)Show SMILES CC1(C)CN(CC\C=C2/c3cccnc3COc3ccc(cc23)C(O)=O)C[C@@H]([C@H]1O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C30H31ClN2O4/c1-30(2)18-33(16-25(28(30)34)19-7-10-21(31)11-8-19)14-4-6-22-23-5-3-13-32-26(23)17-37-27-12-9-20(29(35)36)15-24(22)27/h3,5-13,15,25,28,34H,4,14,16-18H2,1-2H3,(H,35,36)/b22-6+/t25-,28-/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50398340
(CHEMBL2178576)Show SMILES CO\N=C(/c1ccc(Br)cc1)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+]([O-])c1C Show InChI InChI=1S/C22H26BrN3O3/c1-15-9-12-26(28)16(2)19(15)21(27)25-13-10-22(3,11-14-25)20(24-29-4)17-5-7-18(23)8-6-17/h5-9,12H,10-11,13-14H2,1-4H3/b24-20+ | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50398338
(CHEMBL1628706)Show SMILES CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O |r| Show InChI InChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1 | PDB
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| 66 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50398336
(CHEMBL2178577)Show SMILES CCN(C1CCN(CC[C@H](C2CCC(CC2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O |r,wU:9.8,(42.25,-25.89,;43.58,-26.67,;43.58,-28.21,;42.24,-28.98,;42.23,-30.52,;40.9,-31.28,;39.57,-30.51,;38.24,-31.28,;36.9,-30.51,;35.57,-31.28,;34.24,-30.51,;34.25,-28.97,;32.91,-28.19,;31.58,-28.97,;31.58,-30.51,;32.92,-31.27,;30.24,-28.19,;28.9,-28.97,;29.46,-26.85,;31,-26.85,;35.57,-32.82,;36.9,-33.58,;36.9,-35.12,;38.24,-35.88,;35.57,-35.89,;34.23,-35.13,;32.9,-35.89,;34.23,-33.59,;39.56,-28.97,;40.9,-28.2,;44.91,-28.99,;44.9,-30.53,;46.24,-28.22,;47.57,-29,;47.56,-30.53,;48.89,-31.31,;50.23,-30.54,;50.23,-28.99,;48.9,-28.22,;51.56,-31.31,;52.9,-30.55,;50.77,-32.64,;52.31,-32.64,)| Show InChI InChI=1S/C32H44F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-6,9-10,20-22,24,28,30-31H,4,7-8,11-19H2,1-3H3/t24?,30?,31-/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50185666
((R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfo...)Show SMILES CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1 | PDB
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50145685
((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...)Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 | PDB
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CHEMBL
MCE
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50088301
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15| Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1 | PDB
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50334986
(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 |r,TLB:17:16:9.15.10:13.12| 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 | PDB
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CHEMBL
MCE
PC cid
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| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50339033
(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 |r| 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 | PDB
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CHEMBL
MCE
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50336345
(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 |r| 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 | PDB
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CHEMBL
MCE
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PC cid
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| Article
PubMed
| n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a |
National Heart and Lung Institute
Curated by ChEMBL
| Assay Description
Binding affinity to CCR5 |
J Med Chem 55: 9363-92 (2012)
Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR |
More data for this
Ligand-Target Pair | |
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