Found 12 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)) | BDBM50088178
(BMS-433771 | CHEMBL243876)Show SMILES OCCCCn1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2ccccc12 Show InChI InChI=1S/C21H23N5O2/c27-12-4-3-11-24-17-6-2-1-5-16(17)23-20(24)14-25-19-13-22-10-9-18(19)26(21(25)28)15-7-8-15/h1-2,5-6,9-10,13,15,27H,3-4,7-8,11-12,14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.75E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50088178
(BMS-433771 | CHEMBL243876)Show SMILES OCCCCn1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2ccccc12 Show InChI InChI=1S/C21H23N5O2/c27-12-4-3-11-24-17-6-2-1-5-16(17)23-20(24)14-25-19-13-22-10-9-18(19)26(21(25)28)15-7-8-15/h1-2,5-6,9-10,13,15,27H,3-4,7-8,11-12,14H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50088181
(CHEMBL3427277)Show SMILES CCS(=O)(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C21H22ClN5O3S/c1-2-31(29,30)10-7-17-16(24-20-11-14(22)6-9-25(17)20)13-26-19-12-23-8-5-18(19)27(21(26)28)15-3-4-15/h5-6,8-9,11-12,15H,2-4,7,10,13H2,1H3 | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50088179
(CHEMBL3427272)Show SMILES OC(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C20H18ClN5O3/c21-12-6-8-24-15(3-4-19(27)28)14(23-18(24)9-12)11-25-17-10-22-7-5-16(17)26(20(25)29)13-1-2-13/h5-10,13H,1-4,11H2,(H,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50088178
(BMS-433771 | CHEMBL243876)Show SMILES OCCCCn1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2ccccc12 Show InChI InChI=1S/C21H23N5O2/c27-12-4-3-11-24-17-6-2-1-5-16(17)23-20(24)14-25-19-13-22-10-9-18(19)26(21(25)28)15-7-8-15/h1-2,5-6,9-10,13,15,27H,3-4,7-8,11-12,14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50088179
(CHEMBL3427272)Show SMILES OC(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C20H18ClN5O3/c21-12-6-8-24-15(3-4-19(27)28)14(23-18(24)9-12)11-25-17-10-22-7-5-16(17)26(20(25)29)13-1-2-13/h5-10,13H,1-4,11H2,(H,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50088180
(CHEMBL3427276)Show SMILES CS(=O)(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C20H20ClN5O3S/c1-30(28,29)9-6-16-15(23-19-10-13(21)5-8-24(16)19)12-25-18-11-22-7-4-17(18)26(20(25)27)14-2-3-14/h4-5,7-8,10-11,14H,2-3,6,9,12H2,1H3 | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50088179
(CHEMBL3427272)Show SMILES OC(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C20H18ClN5O3/c21-12-6-8-24-15(3-4-19(27)28)14(23-18(24)9-12)11-25-17-10-22-7-5-16(17)26(20(25)29)13-1-2-13/h5-10,13H,1-4,11H2,(H,27,28) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50088180
(CHEMBL3427276)Show SMILES CS(=O)(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C20H20ClN5O3S/c1-30(28,29)9-6-16-15(23-19-10-13(21)5-8-24(16)19)12-25-18-11-22-7-4-17(18)26(20(25)27)14-2-3-14/h4-5,7-8,10-11,14H,2-3,6,9,12H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50088181
(CHEMBL3427277)Show SMILES CCS(=O)(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C21H22ClN5O3S/c1-2-31(29,30)10-7-17-16(24-20-11-14(22)6-9-25(17)20)13-26-19-12-23-8-5-18(19)27(21(26)28)15-3-4-15/h5-6,8-9,11-12,15H,2-4,7,10,13H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50088181
(CHEMBL3427277)Show SMILES CCS(=O)(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C21H22ClN5O3S/c1-2-31(29,30)10-7-17-16(24-20-11-14(22)6-9-25(17)20)13-26-19-12-23-8-5-18(19)27(21(26)28)15-3-4-15/h5-6,8-9,11-12,15H,2-4,7,10,13H2,1H3 | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50088180
(CHEMBL3427276)Show SMILES CS(=O)(=O)CCc1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2cc(Cl)ccn12 Show InChI InChI=1S/C20H20ClN5O3S/c1-30(28,29)9-6-16-15(23-19-10-13(21)5-8-24(16)19)12-25-18-11-22-7-4-17(18)26(20(25)27)14-2-3-14/h4-5,7-8,10-11,14H,2-3,6,9,12H2,1H3 | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Innovation Center Shanghai
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis |
ACS Med Chem Lett 6: 359-62 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00008
BindingDB Entry DOI: 10.7270/Q2F76F89 |
More data for this
Ligand-Target Pair | |
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