Found 14 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 |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50005836
(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in CHO cells assessed as whole cell current by patch clamp assay |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/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 | 932 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 using midazolam as substrate after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/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 | 2.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 using testosterone as substrate after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50091323
(CHEMBL3582243)Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/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 | 2.74E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 using testosterone as substrate after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50091323
(CHEMBL3582243)Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/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 | 4.78E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 using midazolam as substrate after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/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 | 8.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50091323
(CHEMBL3582243)Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/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 | 8.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50091323
(CHEMBL3582243)Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/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 | 1.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in CHO cells assessed as whole cell current by patch clamp assay |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50091323
(CHEMBL3582243)Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/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 | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/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 | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50091324
(CHEMBL3582240)Show SMILES [H][C@@]12CC(C)(C)CC[C@]11CC[C@]3(C)[C@]2(N(C2CCCCC2)C1=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@]2([H])CC[C@@]31C |r,t:29,33,THB:22:21:11.10.9:1,15:14:11.10.9:1| Show InChI InChI=1S/C37H50N2O3/c1-31(2)15-17-36-18-16-35(7)34(6)14-13-25-32(3,4)29(41)23(22-38)20-33(25,5)26(34)19-28(40)37(35,27(36)21-31)39(30(36)42)24-11-9-8-10-12-24/h19-20,24-25,27H,8-18,21H2,1-7H3/t25-,27+,33-,34+,35-,36-,37+/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 | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50091323
(CHEMBL3582243)Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 after 1 hr by LC-MS/MS analysis |
J Med Chem 58: 4506-20 (2015)
Article DOI: 10.1021/jm5020023
BindingDB Entry DOI: 10.7270/Q2CN75NT |
More data for this
Ligand-Target Pair | |
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