Found 60 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)) | BDBM50328440
(8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-11-3-10-32-19-8-9-20(32)13-17(12-19)16-4-6-18(7-5-16)24(25,26)27/h4-7,14,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20- | 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 | 158 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417111
(CHEMBL1257808)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CC3C2)c2cccc(c2)C(F)(F)F)n1C Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-10-4-8-31-9-7-22(12-18(22)13-31)16-5-3-6-17(11-16)23(24,25)26/h3,5-6,11,14,18H,4,7-10,12-13H2,1-2H3 | 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 | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/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 | 251 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/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 | 251 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417129
(CHEMBL1258712)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(Br)ccc34)C2)n1C Show InChI InChI=1S/C22H26BrN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)7-6-16-12-17(23)4-5-18(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3 | 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 | 316 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM21360
(7-ethoxy-3H-phenoxazin-3-one | 7-ethoxyresorufin |...)Show InChI InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
KEGG
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417124
(CHEMBL1257448)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2F)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H27F4N5OS/c1-14-21(34-13-29-14)22-30-31-23(32(22)2)35-9-3-8-33-17-5-6-18(33)11-15(10-17)19-7-4-16(12-20(19)25)24(26,27)28/h4,7,12-13,15,17-18H,3,5-6,8-11H2,1-2H3/t15-,17+,18- | 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 | 501 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417132
(CHEMBL1257337)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2cccc(c2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-10-4-9-32-19-7-8-20(32)13-17(12-19)16-5-3-6-18(11-16)24(25,26)27/h3,5-6,11,14,17,19-20H,4,7-10,12-13H2,1-2H3/t17-,19+,20- | 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 | 501 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417115
(CHEMBL1258268)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2F)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H25F4N5OS/c1-13-19(33-12-29-13)20-30-31-21(32(20)2)34-9-3-8-28-18-6-7-22(11-16(18)22)15-5-4-14(10-17(15)24)23(25,26)27/h4-5,10,12,16,18,28H,3,6-9,11H2,1-2H3/t16?,18-,22-/m1/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 | 631 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417127
(CHEMBL1258380)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(C2)CCCc2cc(Br)ccc32)n1C Show InChI InChI=1S/C23H28BrN5OS/c1-16-20(30-15-25-16)21-26-27-22(28(21)2)31-12-4-10-29-11-9-23(14-29)8-3-5-17-13-18(24)6-7-19(17)23/h6-7,13,15H,3-5,8-12,14H2,1-2H3 | 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 | 631 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417120
(CHEMBL1258713)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4c3cccc4Br)C2)n1C Show InChI InChI=1S/C22H26BrN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-12-4-10-28-11-9-22(13-28)8-7-16-17(22)5-3-6-18(16)23/h3,5-6,14H,4,7-13H2,1-2H3 | 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 | 631 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417113
(CHEMBL1257926)Show SMILES Cc1nc(C)c(s1)-c1nnc(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)n1C Show InChI InChI=1S/C25H30F3N5S2/c1-16-21(35-17(2)29-16)22-30-31-23(32(22)3)34-14-4-11-33-12-9-20-15-24(20,10-13-33)18-5-7-19(8-6-18)25(26,27)28/h5-8,20H,4,9-15H2,1-3H3 | 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 | 631 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417109
(CHEMBL1257686)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CC3C2)c2ccc(cc2)C(F)(F)F)n1C Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(12-18(22)13-31)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3 | 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 | 794 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417121
(CHEMBL1258833)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4ccc(Br)cc34)C2)n1C Show InChI InChI=1S/C22H26BrN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)7-6-16-4-5-17(23)12-18(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3 | 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 | 794 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50328442
(CHEMBL1257567 | diethoxyflourescein)Show SMILES CCOc1ccc2c(Oc3cc(OCC)ccc3C22OC(=O)c3ccccc23)c1 Show InChI InChI=1S/C24H20O5/c1-3-26-15-9-11-19-21(13-15)28-22-14-16(27-4-2)10-12-20(22)24(19)18-8-6-5-7-17(18)23(25)29-24/h5-14H,3-4H2,1-2H3 | 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+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328441
(3-[4-(1,1-Dimethylethyl)phenyl]-8-(3-{[4-methyl-5-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(C)(C)C)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C27H37N5OS/c1-18-24(33-17-28-18)25-29-30-26(31(25)5)34-14-6-13-32-22-11-12-23(32)16-20(15-22)19-7-9-21(10-8-19)27(2,3)4/h7-10,17,20,22-23H,6,11-16H2,1-5H3/t20-,22+,23- | 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 |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417116
(CHEMBL1258269)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC3C[C@@]3(C2)c2ccc(cc2F)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H25F4N5OS/c1-13-19(33-12-29-13)20-30-31-21(32(20)2)34-7-3-6-28-16-8-15-10-22(15,11-16)17-5-4-14(9-18(17)24)23(25,26)27/h4-5,9,12,15-16,28H,3,6-8,10-11H2,1-2H3/t15?,16-,22+/m1/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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50312271
((1S,5R)-3-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-y...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(C2)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C22H24F3N5OS/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-9-3-8-30-11-17-10-21(17,12-30)15-4-6-16(7-5-15)22(23,24)25/h4-7,13,17H,3,8-12H2,1-2H3/t17-,21+/m0/s1 | 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 | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417126
(CHEMBL1257925)Show SMILES Cc1nc(C)c(o1)-c1nnc(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)n1C Show InChI InChI=1S/C25H30F3N5OS/c1-16-21(34-17(2)29-16)22-30-31-23(32(22)3)35-14-4-11-33-12-9-20-15-24(20,10-13-33)18-5-7-19(8-6-18)25(26,27)28/h5-8,20H,4,9-15H2,1-3H3 | 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 | 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417117
(CHEMBL1258381)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(C2)CCCc2ccc(Br)cc32)n1C Show InChI InChI=1S/C23H28BrN5OS/c1-16-20(30-15-25-16)21-26-27-22(28(21)2)31-12-4-10-29-11-9-23(14-29)8-3-5-17-6-7-18(24)13-19(17)23/h6-7,13,15H,3-5,8-12,14H2,1-2H3 | 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 | 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417112
(CHEMBL1257809)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)n1C Show InChI InChI=1S/C24H28F3N5OS/c1-16-20(33-15-28-16)21-29-30-22(31(21)2)34-13-3-10-32-11-8-19-14-23(19,9-12-32)17-4-6-18(7-5-17)24(25,26)27/h4-7,15,19H,3,8-14H2,1-2H3 | 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 | 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417108
(CHEMBL1257566)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(C2)c2ccc(cc2)C(F)(F)F)n1C Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-18-12-22(18,13-31)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3 | 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 |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417110
(CHEMBL1257687)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(C2)c2cccc(c2)C(F)(F)F)n1C Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-10-4-8-31-9-7-18-12-22(18,13-31)16-5-3-6-17(11-16)23(24,25)26/h3,5-6,11,14,18H,4,7-10,12-13H2,1-2H3 | 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 |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417128
(CHEMBL1258493)Show SMILES COc1cccc2c1CCCC21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1 Show InChI InChI=1S/C24H31N5O2S/c1-17-21(31-16-25-17)22-26-27-23(28(22)2)32-14-6-12-29-13-11-24(15-29)10-5-7-18-19(24)8-4-9-20(18)30-3/h4,8-9,16H,5-7,10-15H2,1-3H3 | 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 |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417118
(CHEMBL1258492)Show SMILES COc1ccc2c(CCCC22CCN(CCCSc3nnc(-c4ocnc4C)n3C)C2)c1 Show InChI InChI=1S/C24H31N5O2S/c1-17-21(31-16-25-17)22-26-27-23(28(22)2)32-13-5-11-29-12-10-24(15-29)9-4-6-18-14-19(30-3)7-8-20(18)24/h7-8,14,16H,4-6,9-13,15H2,1-3H3 | 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 |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417130
(CHEMBL1258834)Show SMILES Cc1nc(C)c(s1)-c1nnc(SCCCN2CCC3(CCc4ccc(Cl)cc34)C2)n1C Show InChI InChI=1S/C23H28ClN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-5-6-18(24)13-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3 | 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 | 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417114
(CHEMBL1258153)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22+/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 | 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417122
(CHEMBL1258948)Show SMILES Cc1nc(C)c(s1)-c1nnc(SCCCN2CCC3(CCc4cc(Cl)ccc34)C2)n1C Show InChI InChI=1S/C23H28ClN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-13-18(24)5-6-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3 | 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 | 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417123
(CHEMBL1258949)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc34)C2)n1C Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)7-6-16-12-17(23)4-5-18(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3 | 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 | 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/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 | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/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 | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/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 | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50328439
((1S,3R)-N-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@@]3(CC23)c2ccc(cc2)C(F)(F)F)n1C |r| Show InChI InChI=1S/C23H26F3N5OS/c1-14-19(32-13-28-14)20-29-30-21(31(20)2)33-11-3-10-27-18-8-9-22(12-17(18)22)15-4-6-16(7-5-15)23(24,25)26/h4-7,13,17-18,27H,3,8-12H2,1-2H3/t17?,18-,22-/m1/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 | >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50328441
(3-[4-(1,1-Dimethylethyl)phenyl]-8-(3-{[4-methyl-5-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(C)(C)C)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C27H37N5OS/c1-18-24(33-17-28-18)25-29-30-26(31(25)5)34-14-6-13-32-22-11-12-23(32)16-20(15-22)19-7-9-21(10-8-19)27(2,3)4/h7-10,17,20,22-23H,6,11-16H2,1-5H3/t20-,22+,23- | 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+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50328441
(3-[4-(1,1-Dimethylethyl)phenyl]-8-(3-{[4-methyl-5-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(C)(C)C)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C27H37N5OS/c1-18-24(33-17-28-18)25-29-30-26(31(25)5)34-14-6-13-32-22-11-12-23(32)16-20(15-22)19-7-9-21(10-8-19)27(2,3)4/h7-10,17,20,22-23H,6,11-16H2,1-5H3/t20-,22+,23- | 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+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50328441
(3-[4-(1,1-Dimethylethyl)phenyl]-8-(3-{[4-methyl-5-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(C)(C)C)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C27H37N5OS/c1-18-24(33-17-28-18)25-29-30-26(31(25)5)34-14-6-13-32-22-11-12-23(32)16-20(15-22)19-7-9-21(10-8-19)27(2,3)4/h7-10,17,20,22-23H,6,11-16H2,1-5H3/t20-,22+,23- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50328441
(3-[4-(1,1-Dimethylethyl)phenyl]-8-(3-{[4-methyl-5-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(C)(C)C)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C27H37N5OS/c1-18-24(33-17-28-18)25-29-30-26(31(25)5)34-14-6-13-32-22-11-12-23(32)16-20(15-22)19-7-9-21(10-8-19)27(2,3)4/h7-10,17,20,22-23H,6,11-16H2,1-5H3/t20-,22+,23- | 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+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50328441
(3-[4-(1,1-Dimethylethyl)phenyl]-8-(3-{[4-methyl-5-...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(C)(C)C)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C27H37N5OS/c1-18-24(33-17-28-18)25-29-30-26(31(25)5)34-14-6-13-32-22-11-12-23(32)16-20(15-22)19-7-9-21(10-8-19)27(2,3)4/h7-10,17,20,22-23H,6,11-16H2,1-5H3/t20-,22+,23- | 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+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417107
(CHEMBL1257565)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(CC3C2)c2ccccc2)n1C Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(13-18(22)14-27)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3 | 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 | 5.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50328438
(4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol...)Show SMILES Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1 Show InChI InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3 | 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 | 5.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50328438
(4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol...)Show SMILES Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1 Show InChI InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3 | 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 | >6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50328438
(4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol...)Show SMILES Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1 Show InChI InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3 | 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 | >6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50328438
(4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol...)Show SMILES Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1 Show InChI InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3 | 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 | >6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50328438
(4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol...)Show SMILES Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1 Show InChI InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3 | 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 | >6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50328438
(4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol...)Show SMILES Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1 Show InChI InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417133
(CHEMBL1258605)Show SMILES COc1ccc2CCCC3(CCN(CCCSc4nnc(-c5ocnc5C)n4C)C3)c2c1 Show InChI InChI=1S/C24H31N5O2S/c1-17-21(31-16-25-17)22-26-27-23(28(22)2)32-13-5-11-29-12-10-24(15-29)9-4-6-18-7-8-19(30-3)14-20(18)24/h7-8,14,16H,4-6,9-13,15H2,1-3H3 | 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 | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417119
(CHEMBL1258606)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3(C2)CCOc2ccccc32)n1C Show InChI InChI=1S/C22H27N5O2S/c1-16-19(29-15-23-16)20-24-25-21(26(20)2)30-13-5-10-27-11-8-22(14-27)9-12-28-18-7-4-3-6-17(18)22/h3-4,6-7,15H,5,8-14H2,1-2H3 | 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 | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417131
(CHEMBL1257214)Show SMILES Cc1nc(C)c(s1)-c1nnc(SCCCN2CCC3(CCc4ccc(F)cc34)C2)n1C Show InChI InChI=1S/C23H28FN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-5-6-18(24)13-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3 | 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 | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417106
(CHEMBL1257447)Show SMILES Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(C2)c2ccccc2)n1C Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-18-13-22(18,14-27)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3 | 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 | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417125
(CHEMBL1257335)Show SMILES Cc1ncoc1-c1nnc(SCCCNC2CC3CC3(C2)c2ccccc2)n1C Show InChI InChI=1S/C22H27N5OS/c1-15-19(28-14-24-15)20-25-26-21(27(20)2)29-10-6-9-23-18-11-17-12-22(17,13-18)16-7-4-3-5-8-16/h3-5,7-8,14,17-18,23H,6,9-13H2,1-2H3 | 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 | 7.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM26482
(4-Methylaminomethyl-7-methoxycoumarin | 7-methoxy-...)Show InChI InChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50328440
(8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-11-3-10-32-19-8-9-20(32)13-17(12-19)16-4-6-18(7-5-16)24(25,26)27/h4-7,14,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20- | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50328440
(8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-11-3-10-32-19-8-9-20(32)13-17(12-19)16-4-6-18(7-5-16)24(25,26)27/h4-7,14,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20- | PDB
UniProtKB/SwissProt
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 |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50328440
(8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-11-3-10-32-19-8-9-20(32)13-17(12-19)16-4-6-18(7-5-16)24(25,26)27/h4-7,14,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20- | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50328440
(8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-11-3-10-32-19-8-9-20(32)13-17(12-19)16-4-6-18(7-5-16)24(25,26)27/h4-7,14,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20- | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50328440
(8-(3-{[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,...)Show SMILES Cc1ncoc1-c1nnc(SCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)c2ccc(cc2)C(F)(F)F)n1C |r,TLB:13:14:16.17:21.20.19,THB:22:20:16.17:14| Show InChI InChI=1S/C24H28F3N5OS/c1-15-21(33-14-28-15)22-29-30-23(31(22)2)34-11-3-10-32-19-8-9-20(32)13-17(12-19)16-4-6-18(7-5-16)24(25,26)27/h4-7,14,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20- | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM26481
(3-butanoyl-7-methoxy-2H-chromen-2-one | 3-butyryl-...)Show InChI InChI=1S/C14H14O4/c1-3-4-12(15)11-7-9-5-6-10(17-2)8-13(9)18-14(11)16/h5-8H,3-4H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM26483
(7-(benzyloxy)quinoline | 7-Benzyloxyquinoline)Show InChI InChI=1S/C16H13NO/c1-2-5-13(6-3-1)12-18-15-9-8-14-7-4-10-17-16(14)11-15/h1-11H,12H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM26480
(2-[7-methoxy-2-oxo-4-(trifluoromethyl)-2H-chromen-...)Show InChI InChI=1S/C13H9F3O5/c1-20-6-2-3-7-9(4-6)21-12(19)8(5-10(17)18)11(7)13(14,15)16/h2-4H,5H2,1H3,(H,17,18) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
J Med Chem 53: 7129-39 (2010)
Article DOI: 10.1021/jm100832d
BindingDB Entry DOI: 10.7270/Q2CJ8DQZ |
More data for this
Ligand-Target Pair | |
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