BindingDB logo
myBDB logout

PubMed code 25992974

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50005836
PNG
(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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/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 3A


(Homo sapiens (human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 932n/an/an/an/an/an/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 3A


(Homo sapiens (human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.54E+3n/an/an/an/an/an/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 3A


(Homo sapiens (human))
BDBM50091323
PNG
(CHEMBL3582243)
Show SMILES CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.74E+3n/an/an/an/an/an/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 3A


(Homo sapiens (human))
BDBM50091323
PNG
(CHEMBL3582243)
Show SMILES CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 4.78E+3n/an/an/an/an/an/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
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.11E+3n/an/an/an/an/an/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
PNG
(CHEMBL3582243)
Show SMILES CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 8.54E+3n/an/an/an/an/an/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
PNG
(CHEMBL3582243)
Show SMILES CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.98E+4n/an/an/an/an/an/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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/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
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/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 1A


(Homo sapiens (human))
BDBM50091324
PNG
(CHEMBL3582240)
Show SMILES CC1(C)CC[C@]23CC[C@]4(C)[C@]([C@@H]2C1)(N(C1CCCCC1)C3=O)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]41C
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/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 1A


(Homo sapiens (human))
BDBM50091323
PNG
(CHEMBL3582243)
Show SMILES CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/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 (2D6)


(Homo sapiens (Human))
BDBM50091323
PNG
(CHEMBL3582243)
Show SMILES CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/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
* indicates data uncertainty>20%