Found 10 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)) | 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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(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 | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(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 | 1.30E+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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50032857
(CHEMBL3355225)Show SMILES CCOc1cc(NC(=O)C2(CCC2)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1\C=C\C(O)=O Show InChI InChI=1S/C35H36ClN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+ | 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 | 1.35E+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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50032857
(CHEMBL3355225)Show SMILES CCOc1cc(NC(=O)C2(CCC2)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1\C=C\C(O)=O Show InChI InChI=1S/C35H36ClN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+ | 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 CYP2C19 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50032857
(CHEMBL3355225)Show SMILES CCOc1cc(NC(=O)C2(CCC2)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1\C=C\C(O)=O Show InChI InChI=1S/C35H36ClN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+ | 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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
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 | >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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50032857
(CHEMBL3355225)Show SMILES CCOc1cc(NC(=O)C2(CCC2)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1\C=C\C(O)=O Show InChI InChI=1S/C35H36ClN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+ | 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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50032857
(CHEMBL3355225)Show SMILES CCOc1cc(NC(=O)C2(CCC2)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1\C=C\C(O)=O Show InChI InChI=1S/C35H36ClN5O5/c1-3-46-28-18-25(12-9-21(28)11-14-29(42)43)39-34(45)35(15-6-16-35)40-33(44)23-10-13-26-27(17-23)41(2)31(30(26)22-7-4-5-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+ | 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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(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
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MCE
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 (unknown origin) |
J Med Chem 57: 10130-43 (2014)
Article DOI: 10.1021/jm501532z
BindingDB Entry DOI: 10.7270/Q2WM1G1H |
More data for this
Ligand-Target Pair | |
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