Found 15 hits of Enzyme Inhibition Constant Data 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 |
|---|
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | 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 | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | 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 | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | 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 | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | 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 | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | 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 | 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | 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 | 7.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | 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 | 1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | 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 | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | 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 | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50158528
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r| Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1 | 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 | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50313987
(3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]im...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1 Show InChI InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+ | 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 | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50313988
(3-(4-(1-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]...)Show SMILES OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccccn2)cc1 Show InChI InChI=1S/C34H35N5O4/c40-30(41)18-13-23-11-15-25(16-12-23)36-33(43)34(19-5-6-20-34)38-32(42)24-14-17-29-28(22-24)37-31(27-10-4-7-21-35-27)39(29)26-8-2-1-3-9-26/h4,7,10-18,21-22,26H,1-3,5-6,8-9,19-20H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+ | 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 | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 |
Bioorg Med Chem Lett 20: 1825-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR |
More data for this
Ligand-Target Pair | |
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