Found 118 hits with Last Name = 'roughton' and Initial = 'a' 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-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184539
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethyl)phenyl)-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H39F3N6O2/c1-5-7-9-23-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-23)38-18-25(34-19-38)21-10-12-22(13-11-21)29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184530
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethoxy)phenyl)-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H39F3N6O3/c1-5-7-9-22-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-22)38-18-25(34-19-38)21-10-12-23(13-11-21)41-29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184531
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184518
((2S)-2-(6-butyl-2-(4-(4-chlorophenyl)-1H-imidazol-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H39ClN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184527
((2S)-2-(6-butyl-2-(4-(4-hydroxyphenyl)-1H-imidazol...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(O)cc1 Show InChI InChI=1S/C28H40N6O3/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-37-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(35)13-11-21/h10-13,17-20,24,35H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184540
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C28H37F3N6O3/c1-5-9-21-16-25(35-23(14-19(3)4)26(38)32-12-8-13-39-6-2)36-27(34-21)37-17-24(33-18-37)20-10-7-11-22(15-20)40-28(29,30)31/h7,10-11,15-19,23H,5-6,8-9,12-14H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184536
((2S)-2-(6-butyl-2-(4-(4-fluorophenyl)-1H-imidazol-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C28H39FN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184535
((2S)-2-(6-butyl-2-(4-p-tolyl-1H-imidazol-1-yl)pyri...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(C)cc1 Show InChI InChI=1S/C29H42N6O2/c1-6-8-10-24-18-27(33-25(17-21(3)4)28(36)30-15-9-16-37-7-2)34-29(32-24)35-19-26(31-20-35)23-13-11-22(5)12-14-23/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184521
((2S)-2-(6-butyl-2-(4-(4-methoxyphenyl)-1H-imidazol...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC)cc1 Show InChI InChI=1S/C29H42N6O3/c1-6-8-10-23-18-27(33-25(17-21(3)4)28(36)30-15-9-16-38-7-2)34-29(32-23)35-19-26(31-20-35)22-11-13-24(37-5)14-12-22/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184523
((2S)-2-(6-butyl-2-(4-(4-cyanophenyl)-1H-imidazol-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C29H39N7O2/c1-5-7-9-24-17-27(34-25(16-21(3)4)28(37)31-14-8-15-38-6-2)35-29(33-24)36-19-26(32-20-36)23-12-10-22(18-30)11-13-23/h10-13,17,19-21,25H,5-9,14-16H2,1-4H3,(H,31,37)(H,33,34,35)/t25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184517
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-methyl-2-(4-...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184537
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C28H37F3N6O3/c1-5-10-20-16-25(35-22(15-19(3)4)26(38)32-13-9-14-39-6-2)36-27(34-20)37-17-23(33-18-37)21-11-7-8-12-24(21)40-28(29,30)31/h7-8,11-12,16-19,22H,5-6,9-10,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184516
((2S)-N-(3-ethoxypropyl)-2-(6-ethyl-2-(4-(4-(triflu...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C27H35F3N6O3/c1-5-20-15-24(34-22(14-18(3)4)25(37)31-12-7-13-38-6-2)35-26(33-20)36-16-23(32-17-36)19-8-10-21(11-9-19)39-27(28,29)30/h8-11,15-18,22H,5-7,12-14H2,1-4H3,(H,31,37)(H,33,34,35)/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184524
((2S)-2-(2-(1H-imidazol-1-yl)-6-(octylthio)pyrimidi...)Show SMILES CCCCCCCCSc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C26H44N6O2S/c1-5-7-8-9-10-11-17-35-24-19-23(30-26(31-24)32-15-14-27-20-32)29-22(18-21(3)4)25(33)28-13-12-16-34-6-2/h14-15,19-22H,5-13,16-18H2,1-4H3,(H,28,33)(H,29,30,31)/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184532
((2S)-2-(6-butyl-2-(4-tert-butyl-1H-imidazol-1-yl)p...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)C(C)(C)C Show InChI InChI=1S/C26H44N6O2/c1-8-10-12-20-16-23(31-25(29-20)32-17-22(28-18-32)26(5,6)7)30-21(15-19(3)4)24(33)27-13-11-14-34-9-2/h16-19,21H,8-15H2,1-7H3,(H,27,33)(H,29,30,31)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184541
((2S)-2-(6-butyl-2-(4-methyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(C)c1 Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-14-21(28-23(26-19)29-15-18(5)25-16-29)27-20(13-17(3)4)22(30)24-11-9-12-31-7-2/h14-17,20H,6-13H2,1-5H3,(H,24,30)(H,26,27,28)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184542
((2S)-2-(6-butyl-2-(4-phenyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1 Show InChI InChI=1S/C28H40N6O2/c1-5-7-14-23-18-26(32-24(17-21(3)4)27(35)29-15-11-16-36-6-2)33-28(31-23)34-19-25(30-20-34)22-12-9-8-10-13-22/h8-10,12-13,18-21,24H,5-7,11,14-17H2,1-4H3,(H,29,35)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184519
((2S)-2-(2-(1H-imidazol-1-yl)-6-octylpyrimidin-4-yl...)Show SMILES CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C26H44N6O2/c1-5-7-8-9-10-11-13-22-19-24(31-26(29-22)32-16-15-27-20-32)30-23(18-21(3)4)25(33)28-14-12-17-34-6-2/h15-16,19-21,23H,5-14,17-18H2,1-4H3,(H,28,33)(H,29,30,31)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184526
((2S)-2-(6-butyl-2-(4-(4-nitrophenyl)-1H-imidazol-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C28H39N7O4/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-39-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(13-11-21)35(37)38/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184529
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(2-(4-(4-(trifl...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1ccnc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H31F3N6O3/c1-4-36-13-5-11-29-23(35)20(14-17(2)3)32-22-10-12-30-24(33-22)34-15-21(31-16-34)18-6-8-19(9-7-18)37-25(26,27)28/h6-10,12,15-17,20H,4-5,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184538
((2S)-N-(3-ethoxypropyl)-2-(6-hexyl-2-(1H-imidazol-...)Show SMILES CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C24H40N6O2/c1-5-7-8-9-11-20-17-22(29-24(27-20)30-14-13-25-18-30)28-21(16-19(3)4)23(31)26-12-10-15-32-6-2/h13-14,17-19,21H,5-12,15-16H2,1-4H3,(H,26,31)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184528
((2S)-2-(2-(4-(4-aminophenyl)-1H-imidazol-1-yl)-6-b...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(N)cc1 Show InChI InChI=1S/C28H41N7O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16,29H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184525
((2S)-2-(6-butyl-2-(pyridin-3-yl)pyrimidin-4-ylamin...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1cccnc1 Show InChI InChI=1S/C24H37N5O2/c1-5-7-11-20-16-22(29-23(27-20)19-10-8-12-25-17-19)28-21(15-18(3)4)24(30)26-13-9-14-31-6-2/h8,10,12,16-18,21H,5-7,9,11,13-15H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184533
((2S)-2-(6-butyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C22H36N6O2/c1-5-7-9-18-15-20(27-22(25-18)28-12-11-23-16-28)26-19(14-17(3)4)21(29)24-10-8-13-30-6-2/h11-12,15-17,19H,5-10,13-14H2,1-4H3,(H,24,29)(H,25,26,27)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184515
((S)-2-(6-butyl-2-(pyridin-4-yl)pyrimidin-4-ylamino...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1ccncc1 Show InChI InChI=1S/C24H37N5O2/c1-5-7-9-20-17-22(29-23(27-20)19-10-13-25-14-11-19)28-21(16-18(3)4)24(30)26-12-8-15-31-6-2/h10-11,13-14,17-18,21H,5-9,12,15-16H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184534
((2S)-2-(6-tert-butyl-2-(1H-imidazol-1-yl)pyrimidin...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(nc(n1)-n1ccnc1)C(C)(C)C Show InChI InChI=1S/C22H36N6O2/c1-7-30-12-8-9-24-20(29)17(13-16(2)3)25-19-14-18(22(4,5)6)26-21(27-19)28-11-10-23-15-28/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,24,29)(H,25,26,27)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50418183
(CHEMBL1761688)Show SMILES CC(C)NCc1c(noc1-c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1 |r| Show InChI InChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-4-3-5-16(28)10-15)27-30-19(17)13-6-8-14(9-7-13)21(22,23)24/h6-9,12,15-16,25,28H,3-5,10-11H2,1-2H3,(H,26,29)/t15-,16+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labeled-dofetilide from human ERG |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184522
((2S)-2-(6-butyl-2-(2-methyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1C Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-16-21(28-23(26-19)29-13-12-24-18(29)5)27-20(15-17(3)4)22(30)25-11-9-14-31-7-2/h12-13,16-17,20H,6-11,14-15H2,1-5H3,(H,25,30)(H,26,27,28)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184520
((2S)-2-(6-butyl-2-(1H-1,2,4-triazol-1-yl)pyrimidin...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cncn1 Show InChI InChI=1S/C21H35N7O2/c1-5-7-9-17-13-19(27-21(25-17)28-15-22-14-24-28)26-18(12-16(3)4)20(29)23-10-8-11-30-6-2/h13-16,18H,5-12H2,1-4H3,(H,23,29)(H,25,26,27)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50336144
((1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(tri...)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C17H16ClF3N2O3/c18-13-14(16(25)22-11-2-1-3-12(24)8-11)23-26-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-7,11-12,24H,1-3,8H2,(H,22,25)/t11-,12+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.501 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418959
(CHEMBL1807875)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(c(F)c1)C(F)(F)F |r| Show InChI InChI=1S/C17H15ClF4N2O3/c18-13-14(16(26)23-9-2-1-3-10(25)7-9)24-27-15(13)8-4-5-11(12(19)6-8)17(20,21)22/h4-6,9-10,25H,1-3,7H2,(H,23,26)/t9-,10+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.631 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418961
(CHEMBL1807877)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(Cl)c(F)c1 |r| Show InChI InChI=1S/C16H15Cl2FN2O3/c17-11-5-4-8(6-12(11)19)15-13(18)14(21-24-15)16(23)20-9-2-1-3-10(22)7-9/h4-6,9-10,22H,1-3,7H2,(H,20,23)/t9-,10+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.631 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418981
(CHEMBL1807878)Show SMILES Cc1c(noc1-c1ccc(c(F)c1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1 |r| Show InChI InChI=1S/C18H18F4N2O3/c1-9-15(17(26)23-11-3-2-4-12(25)8-11)24-27-16(9)10-5-6-13(14(19)7-10)18(20,21)22/h5-7,11-12,25H,2-4,8H2,1H3,(H,23,26)/t11-,12+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299378
(CHEMBL575340 | N4-(2,3-dihydro-1H-inden-2-yl)-2-(p...)Show SMILES C1C(Cc2ccccc12)Nc1cc(Nc2ccncc2)nc(n1)N1CCNCC1 Show InChI InChI=1S/C22H25N7/c1-2-4-17-14-19(13-16(17)3-1)26-21-15-20(25-18-5-7-23-8-6-18)27-22(28-21)29-11-9-24-10-12-29/h1-8,15,19,24H,9-14H2,(H2,23,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 by IMAP assay |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50336144
((1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(tri...)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C17H16ClF3N2O3/c18-13-14(16(25)22-11-2-1-3-12(24)8-11)23-26-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-7,11-12,24H,1-3,8H2,(H,22,25)/t11-,12+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Chemistry, MSD, Newhouse, Lanarkshire, UK. ronnie.palin@gmail.com
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay |
Bioorg Med Chem Lett 21: 892-8 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.092
BindingDB Entry DOI: 10.7270/Q2K074JC |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418965
(CHEMBL1807883)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1onc(c1Cl)-c1ccc(Cl)c(F)c1 |r| Show InChI InChI=1S/C16H15Cl2FN2O3/c17-11-5-4-8(6-12(11)19)14-13(18)15(24-21-14)16(23)20-9-2-1-3-10(22)7-9/h4-6,9-10,22H,1-3,7H2,(H,20,23)/t9-,10+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.16 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418964
(CHEMBL1807882)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1onc(c1Cl)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C17H16ClF3N2O3/c18-13-14(9-4-6-10(7-5-9)17(19,20)21)23-26-15(13)16(25)22-11-2-1-3-12(24)8-11/h4-7,11-12,24H,1-3,8H2,(H,22,25)/t11-,12+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.98 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418960
(CHEMBL1807876)Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C16H16Cl2N2O3/c17-10-6-4-9(5-7-10)15-13(18)14(20-23-15)16(22)19-11-2-1-3-12(21)8-11/h4-7,11-12,21H,1-3,8H2,(H,19,22)/t11-,12+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.01 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299360
(CHEMBL575741 | N2-(2,3-dihydro-1H-inden-2-yl)-6-(p...)Show SMILES C1C(Cc2ccccc12)Nc1nc(Nc2ccncc2)nc(n1)N1CCNCC1 Show InChI InChI=1S/C21H24N8/c1-2-4-16-14-18(13-15(16)3-1)25-20-26-19(24-17-5-7-22-8-6-17)27-21(28-20)29-11-9-23-10-12-29/h1-8,18,23H,9-14H2,(H2,22,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 by IMAP assay |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50336143
((1S,3R)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(tri...)Show SMILES O[C@@H]1CCC[C@@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C17H16ClF3N2O3/c18-13-14(16(25)22-11-2-1-3-12(24)8-11)23-26-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-7,11-12,24H,1-3,8H2,(H,22,25)/t11-,12+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Chemistry, MSD, Newhouse, Lanarkshire, UK. ronnie.palin@gmail.com
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay |
Bioorg Med Chem Lett 21: 892-8 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.092
BindingDB Entry DOI: 10.7270/Q2K074JC |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299374
((R)-N2-(2,3-dihydro-1H-inden-2-yl)-6-(3-methylpipe...)Show SMILES C[C@@H]1CN(CCN1)c1nc(NC2Cc3ccccc3C2)nc(Nc2ccncc2)n1 |r| Show InChI InChI=1S/C22H26N8/c1-15-14-30(11-10-24-15)22-28-20(25-18-6-8-23-9-7-18)27-21(29-22)26-19-12-16-4-2-3-5-17(16)13-19/h2-9,15,19,24H,10-14H2,1H3,(H2,23,25,26,27,28,29)/t15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 by IMAP assay |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299366
(4-(2,3-dihydro-1H-inden-2-yloxy)-6-(piperazin-1-yl...)Show SMILES C1C(Cc2ccccc12)Oc1nc(Nc2ccncc2)nc(n1)N1CCNCC1 Show InChI InChI=1S/C21H23N7O/c1-2-4-16-14-18(13-15(16)3-1)29-21-26-19(24-17-5-7-22-8-6-17)25-20(27-21)28-11-9-23-10-12-28/h1-8,18,23H,9-14H2,(H,22,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 by IMAP assay |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299372
(6-(1,4-diazepan-1-yl)-N2-(2,3-dihydro-1H-inden-2-y...)Show SMILES C1C(Cc2ccccc12)Nc1nc(Nc2ccncc2)nc(n1)N1CCCNCC1 Show InChI InChI=1S/C22H26N8/c1-2-5-17-15-19(14-16(17)4-1)26-21-27-20(25-18-6-9-24-10-7-18)28-22(29-21)30-12-3-8-23-11-13-30/h1-2,4-7,9-10,19,23H,3,8,11-15H2,(H2,24,25,26,27,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 by IMAP assay |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299378
(CHEMBL575340 | N4-(2,3-dihydro-1H-inden-2-yl)-2-(p...)Show SMILES C1C(Cc2ccccc12)Nc1cc(Nc2ccncc2)nc(n1)N1CCNCC1 Show InChI InChI=1S/C22H25N7/c1-2-4-17-14-19(13-16(17)3-1)26-21-15-20(25-18-5-7-23-8-6-18)27-22(28-21)29-11-9-24-10-12-29/h1-8,15,19,24H,9-14H2,(H2,23,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418979
(CHEMBL1807879)Show SMILES CCOc1cc(Cl)ccc1-c1onc(C(=O)N[C@@H]2CCC[C@H](O)C2)c1C |r| Show InChI InChI=1S/C19H23ClN2O4/c1-3-25-16-9-12(20)7-8-15(16)18-11(2)17(22-26-18)19(24)21-13-5-4-6-14(23)10-13/h7-9,13-14,23H,3-6,10H2,1-2H3,(H,21,24)/t13-,14+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12.6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418963
(CHEMBL1807881)Show InChI InChI=1S/C18H21ClN2O4/c1-3-24-15-10-12(19)4-5-14(15)17-11(2)16(21-25-17)18(22)20-13-6-8-23-9-7-13/h4-5,10,13H,3,6-9H2,1-2H3,(H,20,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12.6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299379
(CHEMBL578643 | N4-(2,3-dihydro-1H-inden-2-yl)-6-(p...)Show SMILES C1C(Cc2ccccc12)Nc1cc(nc(Nc2ccncc2)n1)N1CCNCC1 Show InChI InChI=1S/C22H25N7/c1-2-4-17-14-19(13-16(17)3-1)25-20-15-21(29-11-9-24-10-12-29)28-22(27-20)26-18-5-7-23-8-6-18/h1-8,15,19,24H,9-14H2,(H2,23,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 by IMAP assay |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50336162
(4-chloro-N-cyclopentyl-5-(4-(trifluoromethyl)pheny...)Show SMILES FC(F)(F)c1ccc(cc1)-c1onc(C(=O)NC2CCCC2)c1Cl Show InChI InChI=1S/C16H14ClF3N2O2/c17-12-13(15(23)21-11-3-1-2-4-11)22-24-14(12)9-5-7-10(8-6-9)16(18,19)20/h5-8,11H,1-4H2,(H,21,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Chemistry, MSD, Newhouse, Lanarkshire, UK. ronnie.palin@gmail.com
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay |
Bioorg Med Chem Lett 21: 892-8 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.092
BindingDB Entry DOI: 10.7270/Q2K074JC |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50299372
(6-(1,4-diazepan-1-yl)-N2-(2,3-dihydro-1H-inden-2-y...)Show SMILES C1C(Cc2ccccc12)Nc1nc(Nc2ccncc2)nc(n1)N1CCCNCC1 Show InChI InChI=1S/C22H26N8/c1-2-5-17-15-19(14-16(17)4-1)26-21-27-20(25-18-6-9-24-10-7-18)28-22(29-21)30-12-3-8-23-11-13-30/h1-2,4-7,9-10,19,23H,3,8,11-15H2,(H2,24,25,26,27,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ligand Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration |
Bioorg Med Chem Lett 19: 6027-31 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.046
BindingDB Entry DOI: 10.7270/Q2668D7P |
More data for this
Ligand-Target Pair | |
Transient receptor potential cation channel subfamily V member 1
(Homo sapiens (Human)) | BDBM50418973
(CHEMBL1807958)Show SMILES CC(C)[C@H](C)NC(=O)c1noc(c1CO)-c1ccc(c(F)c1)C(F)(F)F |r| Show InChI InChI=1S/C17H18F4N2O3/c1-8(2)9(3)22-16(25)14-11(7-24)15(26-23-14)10-4-5-12(13(18)6-10)17(19,20)21/h4-6,8-9,24H,7H2,1-3H3,(H,22,25)/t9-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19.9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay |
Bioorg Med Chem Lett 21: 4652-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M |
More data for this
Ligand-Target Pair | |
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