Found 28 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 2C19
(Homo sapiens (Human)) | BDBM50398047
(CHEMBL2181641)Show SMILES COc1ccc(cn1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O5/c1-39-28-20-24(11-15-27(28)31(23-6-3-4-7-23)32(39)25-12-16-29(44-2)36-21-25)33(42)38-35(18-5-19-35)34(43)37-26-13-8-22(9-14-26)10-17-30(40)41/h8-17,20-21,23H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-10+ | 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 | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398051
(CHEMBL2181777)Show SMILES Cc1ccc(nc1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O4/c1-22-8-16-28(36-21-22)32-31(24-6-3-4-7-24)27-15-12-25(20-29(27)39(32)2)33(42)38-35(18-5-19-35)34(43)37-26-13-9-23(10-14-26)11-17-30(40)41/h8-17,20-21,24H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-11+ | 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 | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398049
(CHEMBL2181635)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(F)cn1 Show InChI InChI=1S/C34H33FN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+ | 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 | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398045
(CHEMBL2181618)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-2-3-9-24)32(39)28-10-4-7-21-36-28)33(42)38-35(19-5-6-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h4,7,10-18,21-22,24H,2-3,5-6,8-9,19-20H2,1H3,(H,37,43)(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 | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398050
(CHEMBL2181634)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C34H33ClN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+ | 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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398055
(CHEMBL2181789)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C33H33ClN4O4/c1-33(2,32(42)36-24-13-8-20(9-14-24)10-17-28(39)40)37-31(41)22-11-15-25-27(18-22)38(3)30(26-16-12-23(34)19-35-26)29(25)21-6-4-5-7-21/h8-19,21H,4-7H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b17-10+ | 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 | 1.40E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398047
(CHEMBL2181641)Show SMILES COc1ccc(cn1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O5/c1-39-28-20-24(11-15-27(28)31(23-6-3-4-7-23)32(39)25-12-16-29(44-2)36-21-25)33(42)38-35(18-5-19-35)34(43)37-26-13-8-22(9-14-26)10-17-30(40)41/h8-17,20-21,23H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-10+ | 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 | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398043
(CHEMBL2181629)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccncc1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-26(11-14-28(29)31(24-6-2-3-7-24)32(39)25-16-20-36-21-17-25)33(42)38-35(18-4-5-19-35)34(43)37-27-12-8-23(9-13-27)10-15-30(40)41/h8-17,20-22,24H,2-7,18-19H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b15-10+ | 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 | 2.20E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398053
(CHEMBL2181775)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C35H34ClN3O4/c1-39-29-21-25(12-17-28(29)31(23-5-2-3-6-23)32(39)24-10-13-26(36)14-11-24)33(42)38-35(19-4-20-35)34(43)37-27-15-7-22(8-16-27)9-18-30(40)41/h7-18,21,23H,2-6,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-9+ | 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 | 2.70E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398052
(CHEMBL2181776)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.90E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398054
(CHEMBL2181765)Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C33H33N3O5/c1-36-27-19-23(10-13-26(27)29(22-5-2-3-6-22)30(36)24-15-18-41-20-24)31(39)35-33(16-4-17-33)32(40)34-25-11-7-21(8-12-25)9-14-28(37)38/h7-15,18-20,22H,2-6,16-17H2,1H3,(H,34,40)(H,35,39)(H,37,38)/b14-9+ | 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+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398056
(CHEMBL2181786)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C33H34N4O4/c1-33(2,32(41)35-24-15-11-21(12-16-24)13-18-28(38)39)36-31(40)23-14-17-25-27(20-23)37(3)30(26-10-6-7-19-34-26)29(25)22-8-4-5-9-22/h6-7,10-20,22H,4-5,8-9H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/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 | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398044
(CHEMBL2181621)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C35H35ClN4O4/c1-40-29-20-24(11-15-27(29)31(23-6-2-3-7-23)32(40)28-16-12-25(36)21-37-28)33(43)39-35(18-4-5-19-35)34(44)38-26-13-8-22(9-14-26)10-17-30(41)42/h8-17,20-21,23H,2-7,18-19H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-10+ | 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 | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398043
(CHEMBL2181629)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccncc1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-26(11-14-28(29)31(24-6-2-3-7-24)32(39)25-16-20-36-21-17-25)33(42)38-35(18-4-5-19-35)34(43)37-27-12-8-23(9-13-27)10-15-30(40)41/h8-17,20-22,24H,2-7,18-19H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b15-10+ | 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 | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398046
(CHEMBL2181643)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1cnccn1 Show InChI InChI=1S/C33H33N5O4/c1-38-27-19-23(10-13-25(27)29(22-5-2-3-6-22)30(38)26-20-34-17-18-35-26)31(41)37-33(15-4-16-33)32(42)36-24-11-7-21(8-12-24)9-14-28(39)40/h7-14,17-20,22H,2-6,15-16H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b14-9+ | 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 | 5.10E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398051
(CHEMBL2181777)Show SMILES Cc1ccc(nc1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O4/c1-22-8-16-28(36-21-22)32-31(24-6-3-4-7-24)27-15-12-25(20-29(27)39(32)2)33(42)38-35(18-5-19-35)34(43)37-26-13-9-23(10-14-26)11-17-30(40)41/h8-17,20-21,24H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-11+ | 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 | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398045
(CHEMBL2181618)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C35H36N4O4/c1-39-29-22-25(14-17-27(29)31(24-8-2-3-9-24)32(39)28-10-4-7-21-36-28)33(42)38-35(19-5-6-20-35)34(43)37-26-15-11-23(12-16-26)13-18-30(40)41/h4,7,10-18,21-22,24H,2-3,5-6,8-9,19-20H2,1H3,(H,37,43)(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 | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398049
(CHEMBL2181635)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(F)cn1 Show InChI InChI=1S/C34H33FN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+ | 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 | 6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398048
(CHEMBL2181638)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1cccc(N)n1 Show InChI InChI=1S/C34H35N5O4/c1-39-27-20-23(13-16-25(27)30(22-6-2-3-7-22)31(39)26-8-4-9-28(35)37-26)32(42)38-34(18-5-19-34)33(43)36-24-14-10-21(11-15-24)12-17-29(40)41/h4,8-17,20,22H,2-3,5-7,18-19H2,1H3,(H2,35,37)(H,36,43)(H,38,42)(H,40,41)/b17-12+ | 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 | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398056
(CHEMBL2181786)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C33H34N4O4/c1-33(2,32(41)35-24-15-11-21(12-16-24)13-18-28(38)39)36-31(40)23-14-17-25-27(20-23)37(3)30(26-10-6-7-19-34-26)29(25)22-8-4-5-9-22/h6-7,10-20,22H,4-5,8-9H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/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 | 7.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398053
(CHEMBL2181775)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C35H34ClN3O4/c1-39-29-21-25(12-17-28(29)31(23-5-2-3-6-23)32(39)24-10-13-26(36)14-11-24)33(42)38-35(19-4-20-35)34(43)37-27-15-7-22(8-16-27)9-18-30(40)41/h7-18,21,23H,2-6,19-20H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b18-9+ | 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 | 8.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398054
(CHEMBL2181765)Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C33H33N3O5/c1-36-27-19-23(10-13-26(27)29(22-5-2-3-6-22)30(36)24-15-18-41-20-24)31(39)35-33(16-4-17-33)32(40)34-25-11-7-21(8-12-25)9-14-28(37)38/h7-15,18-20,22H,2-6,16-17H2,1H3,(H,34,40)(H,35,39)(H,37,38)/b14-9+ | 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 | 9.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398055
(CHEMBL2181789)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C33H33ClN4O4/c1-33(2,32(42)36-24-13-8-20(9-14-24)10-17-28(39)40)37-31(41)22-11-15-25-27(18-22)38(3)30(26-16-12-23(34)19-35-26)29(25)21-6-4-5-7-21/h8-19,21H,4-7H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b17-10+ | 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 | 9.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398052
(CHEMBL2181776)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1 Show InChI InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398046
(CHEMBL2181643)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1cnccn1 Show InChI InChI=1S/C33H33N5O4/c1-38-27-19-23(10-13-25(27)29(22-5-2-3-6-22)30(38)26-20-34-17-18-35-26)31(41)37-33(15-4-16-33)32(42)36-24-11-7-21(8-12-24)9-14-28(39)40/h7-14,17-20,22H,2-6,15-16H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b14-9+ | 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 | 1.06E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398044
(CHEMBL2181621)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C35H35ClN4O4/c1-40-29-20-24(11-15-27(29)31(23-6-2-3-7-23)32(40)28-16-12-25(36)21-37-28)33(43)39-35(18-4-5-19-35)34(44)38-26-13-8-22(9-14-26)10-17-30(41)42/h8-17,20-21,23H,2-7,18-19H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-10+ | 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 | 1.07E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50398050
(CHEMBL2181634)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C34H33ClN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+ | 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 | 1.09E+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 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50398048
(CHEMBL2181638)Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1cccc(N)n1 Show InChI InChI=1S/C34H35N5O4/c1-39-27-20-23(13-16-25(27)30(22-6-2-3-7-22)31(39)26-8-4-9-28(35)37-26)32(42)38-34(18-5-19-34)33(43)36-24-14-10-21(11-15-24)12-17-29(40)41/h4,8-17,20,22H,2-3,5-7,18-19H2,1H3,(H2,35,37)(H,36,43)(H,38,42)(H,40,41)/b17-12+ | 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 CYP2C19 |
J Med Chem 55: 7650-66 (2012)
Article DOI: 10.1021/jm3006788
BindingDB Entry DOI: 10.7270/Q2ZS2XNP |
More data for this
Ligand-Target Pair | |
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