Found 32 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)) | BDBM50054813
(CHEMBL3318989)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(Cl)ccc4[nH]3)c2c1 Show InChI InChI=1S/C23H24ClN5O2/c1-31-17-13-21-19(25-14-17)4-5-22(30)29(21)11-10-28-8-6-15(7-9-28)23-26-18-3-2-16(24)12-20(18)27-23/h2-5,12-15H,6-11H2,1H3,(H,26,27) | 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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054808
(CHEMBL3318983)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(ccc4[nH]3)C(F)(F)F)c2c1 Show InChI InChI=1S/C24H24F3N5O2/c1-34-17-13-21-19(28-14-17)4-5-22(33)32(21)11-10-31-8-6-15(7-9-31)23-29-18-3-2-16(24(25,26)27)12-20(18)30-23/h2-5,12-15H,6-11H2,1H3,(H,29,30) | 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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054812
(CHEMBL3318986)Show SMILES Fc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(ccc4[nH]3)C(F)(F)F)c2c1 Show InChI InChI=1S/C22H20F4N6O/c23-15-12-19-17(27-13-15)3-4-20(33)32(19)10-7-30-5-8-31(9-6-30)21-28-16-2-1-14(22(24,25)26)11-18(16)29-21/h1-4,11-13H,5-10H2,(H,28,29) | 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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054817
(CHEMBL3318991)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(Cl)c(F)cc4[nH]3)c2c1 Show InChI InChI=1S/C23H23ClFN5O2/c1-32-15-10-21-18(26-13-15)2-3-22(31)30(21)9-8-29-6-4-14(5-7-29)23-27-19-11-16(24)17(25)12-20(19)28-23/h2-3,10-14H,4-9H2,1H3,(H,27,28) | 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 | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054819
(CHEMBL3318993)Show SMILES Cc1cc2[nH]c(nc2cc1Cl)C1CCN(CCn2c3cc(F)cnc3ccc2=O)CC1 Show InChI InChI=1S/C23H23ClFN5O/c1-14-10-19-20(12-17(14)24)28-23(27-19)15-4-6-29(7-5-15)8-9-30-21-11-16(25)13-26-18(21)2-3-22(30)31/h2-3,10-13,15H,4-9H2,1H3,(H,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054822
(CHEMBL3318999)Show SMILES O=c1ccc2ncc(Oc3cccnc3)cc2n1CCN1CCC(CC1)c1nc2cc(ccc2[nH]1)C#N Show InChI InChI=1S/C28H25N7O2/c29-16-19-3-4-23-25(14-19)33-28(32-23)20-7-10-34(11-8-20)12-13-35-26-15-22(37-21-2-1-9-30-17-21)18-31-24(26)5-6-27(35)36/h1-6,9,14-15,17-18,20H,7-8,10-13H2,(H,32,33) | 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 | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054818
(CHEMBL3318992)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(Cl)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H26ClN5O2/c1-15-11-20-21(13-18(15)25)28-24(27-20)16-5-7-29(8-6-16)9-10-30-22-12-17(32-2)14-26-19(22)3-4-23(30)31/h3-4,11-14,16H,5-10H2,1-2H3,(H,27,28) | 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 | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054806
(CHEMBL3319004)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3c[nH]c4cc(ccc34)C(F)(F)F)c2c1 Show InChI InChI=1S/C25H25F3N4O2/c1-34-18-13-23-21(29-14-18)4-5-24(33)32(23)11-10-31-8-6-16(7-9-31)20-15-30-22-12-17(25(26,27)28)2-3-19(20)22/h2-5,12-16,30H,6-11H2,1H3 | 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 | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054797
(CHEMBL3319003)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3c[nH]c4ccc(cc34)C#N)c2c1 Show InChI InChI=1S/C25H25N5O2/c1-32-19-13-24-23(27-15-19)4-5-25(31)30(24)11-10-29-8-6-18(7-9-29)21-16-28-22-3-2-17(14-26)12-20(21)22/h2-5,12-13,15-16,18,28H,6-11H2,1H3 | 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 | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054815
(CHEMBL3318990)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(ccc4[nH]3)C#N)c2c1 Show InChI InChI=1S/C24H24N6O2/c1-32-18-13-22-20(26-15-18)4-5-23(31)30(22)11-10-29-8-6-17(7-9-29)24-27-19-3-2-16(14-25)12-21(19)28-24/h2-5,12-13,15,17H,6-11H2,1H3,(H,27,28) | 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 | 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054807
(CHEMBL3318982)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)C3C(=O)Nc4ccc(Cl)cc34)c2c1 Show InChI InChI=1S/C24H25ClN4O3/c1-32-17-13-21-20(26-14-17)4-5-22(30)29(21)11-10-28-8-6-15(7-9-28)23-18-12-16(25)2-3-19(18)27-24(23)31/h2-5,12-15,23H,6-11H2,1H3,(H,27,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054810
(CHEMBL3318985)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4ccccc4[nH]3)c2c1 Show InChI InChI=1S/C22H24N6O2/c1-30-16-14-20-19(23-15-16)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22-24-17-4-2-3-5-18(17)25-22/h2-7,14-15H,8-13H2,1H3,(H,24,25) | 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 | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50054795
(CHEMBL3318997)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054809
(CHEMBL3318984)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(ccc4[nH]3)C(F)(F)F)c2c1 Show InChI InChI=1S/C23H23F3N6O2/c1-34-16-13-20-18(27-14-16)4-5-21(33)32(20)11-8-30-6-9-31(10-7-30)22-28-17-3-2-15(23(24,25)26)12-19(17)29-22/h2-5,12-14H,6-11H2,1H3,(H,28,29) | 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 | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054795
(CHEMBL3318997)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29) | 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 | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054821
(CHEMBL3318995)Show SMILES COc1cnc2ncc(=O)n(CCN3CCC(CC3)c3nc4cc(Cl)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C23H25ClN6O2/c1-14-9-18-19(11-17(14)24)28-22(27-18)15-3-5-29(6-4-15)7-8-30-20-10-16(32-2)12-25-23(20)26-13-21(30)31/h9-13,15H,3-8H2,1-2H3,(H,27,28) | 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 | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50054796
(CHEMBL3318998)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H25N7O2/c1-16-11-20-21(12-17(16)14-25)28-24(27-20)30-8-5-29(6-9-30)7-10-31-22-13-18(33-2)15-26-19(22)3-4-23(31)32/h3-4,11-13,15H,5-10H2,1-2H3,(H,27,28) | 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 | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50054796
(CHEMBL3318998)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H25N7O2/c1-16-11-20-21(12-17(16)14-25)28-24(27-20)30-8-5-29(6-9-30)7-10-31-22-13-18(33-2)15-26-19(22)3-4-23(31)32/h3-4,11-13,15H,5-10H2,1-2H3,(H,27,28) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50054795
(CHEMBL3318997)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50054795
(CHEMBL3318997)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50054795
(CHEMBL3318997)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50054795
(CHEMBL3318997)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50054796
(CHEMBL3318998)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H25N7O2/c1-16-11-20-21(12-17(16)14-25)28-24(27-20)30-8-5-29(6-9-30)7-10-31-22-13-18(33-2)15-26-19(22)3-4-23(31)32/h3-4,11-13,15H,5-10H2,1-2H3,(H,27,28) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50054796
(CHEMBL3318998)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H25N7O2/c1-16-11-20-21(12-17(16)14-25)28-24(27-20)30-8-5-29(6-9-30)7-10-31-22-13-18(33-2)15-26-19(22)3-4-23(31)32/h3-4,11-13,15H,5-10H2,1-2H3,(H,27,28) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50054796
(CHEMBL3318998)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H25N7O2/c1-16-11-20-21(12-17(16)14-25)28-24(27-20)30-8-5-29(6-9-30)7-10-31-22-13-18(33-2)15-26-19(22)3-4-23(31)32/h3-4,11-13,15H,5-10H2,1-2H3,(H,27,28) | 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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 (unknown origin) |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054823
(CHEMBL3319000)Show SMILES NS(=O)(=O)c1ccc(Oc2cnc3ccc(=O)n(CCN4CCC(CC4)c4nc5cc(ccc5[nH]4)C#N)c3c2)cc1 Show InChI InChI=1S/C29H27N7O4S/c30-17-19-1-6-24-26(15-19)34-29(33-24)20-9-11-35(12-10-20)13-14-36-27-16-22(18-32-25(27)7-8-28(36)37)40-21-2-4-23(5-3-21)41(31,38)39/h1-8,15-16,18,20H,9-14H2,(H,33,34)(H2,31,38,39) | 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 | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054796
(CHEMBL3318998)Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1 Show InChI InChI=1S/C24H25N7O2/c1-16-11-20-21(12-17(16)14-25)28-24(27-20)30-8-5-29(6-9-30)7-10-31-22-13-18(33-2)15-26-19(22)3-4-23(31)32/h3-4,11-13,15H,5-10H2,1-2H3,(H,27,28) | 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 | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50054856
(CHEMBL3319001)Show SMILES NS(=O)(=O)c1ccc(Oc2cnc3ccc(=O)n(CCN4CCC(CC4)c4nc5cc(ccc5[nH]4)C(F)(F)F)c3c2)cc1 Show InChI InChI=1S/C29H27F3N6O4S/c30-29(31,32)19-1-6-23-25(15-19)36-28(35-23)18-9-11-37(12-10-18)13-14-38-26-16-21(17-34-24(26)7-8-27(38)39)42-20-2-4-22(5-3-20)43(33,40)41/h1-8,15-18H,9-14H2,(H,35,36)(H2,33,40,41) | 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 | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by electrophysiology assay |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50054807
(CHEMBL3318982)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)C3C(=O)Nc4ccc(Cl)cc34)c2c1 Show InChI InChI=1S/C24H25ClN4O3/c1-32-17-13-21-20(26-14-17)4-5-22(30)29(21)11-10-28-8-6-15(7-9-28)23-18-12-16(25)2-3-19(18)27-24(23)31/h2-5,12-15,23H,6-11H2,1H3,(H,27,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50054806
(CHEMBL3319004)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3c[nH]c4cc(ccc34)C(F)(F)F)c2c1 Show InChI InChI=1S/C25H25F3N4O2/c1-34-18-13-23-21(29-14-18)4-5-24(33)32(23)11-10-31-8-6-16(7-9-31)20-15-30-22-12-17(25(26,27)28)2-3-19(20)22/h2-5,12-16,30H,6-11H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50054797
(CHEMBL3319003)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3c[nH]c4ccc(cc34)C#N)c2c1 Show InChI InChI=1S/C25H25N5O2/c1-32-19-13-24-23(27-15-19)4-5-25(31)30(24)11-10-29-8-6-18(7-9-29)21-16-28-22-3-2-17(14-26)12-20(21)22/h2-5,12-13,15-16,18,28H,6-11H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
DNA gyrase subunit B
(Mycobacterium smegmatis) | BDBM50054808
(CHEMBL3318983)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(ccc4[nH]3)C(F)(F)F)c2c1 Show InChI InChI=1S/C24H24F3N5O2/c1-34-17-13-21-19(28-14-17)4-5-22(33)32(21)11-10-31-8-6-15(7-9-31)23-29-18-3-2-16(24(25,26)27)12-20(18)30-23/h2-5,12-15H,6-11H2,1H3,(H,29,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity |
ACS Med Chem Lett 5: 820-5 (2014)
Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB |
More data for this
Ligand-Target Pair | |
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