Found 43 hits Enz. Inhib. hit(s) with all data for entry = 50002597 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)) | BDBM50460275
(CHEMBL4228918)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12)C#N |r| Show InChI InChI=1S/C32H32N2O4/c1-21-7-5-8-24(15-21)30(26-17-25-16-22(19-33)11-12-23(25)18-29(26)36-4)32(35,13-14-34(2)3)27-9-6-10-28-31(27)38-20-37-28/h5-12,15-18,30,35H,13-14,20H2,1-4H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50063995
(Bedaquiline | CHEBI:72292 | TMC207)Show SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG assessed as prolongation of QT interval |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460282
(CHEMBL4226478)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1 |r| Show InChI InChI=1S/C31H30BrNO3/c1-33(2)15-14-31(34,25-10-12-28-23(17-25)13-16-36-28)30(21-7-5-4-6-8-21)27-19-24-18-26(32)11-9-22(24)20-29(27)35-3/h4-13,16-20,30,34H,14-15H2,1-3H3/t30-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460274
(CHEMBL4225434)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12 |r| Show InChI InChI=1S/C31H32BrNO4/c1-20-7-5-8-22(15-20)29(25-17-23-16-24(32)12-11-21(23)18-28(25)35-4)31(34,13-14-33(2)3)26-9-6-10-27-30(26)37-19-36-27/h5-12,15-18,29,34H,13-14,19H2,1-4H3/t29-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460280
(CHEMBL4229114)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12)C#N |r| Show InChI InChI=1S/C32H29FN2O3/c1-35(2)14-13-32(36,28-9-5-6-22-12-15-38-31(22)28)30(24-7-4-8-26(33)17-24)27-18-25-16-21(20-34)10-11-23(25)19-29(27)37-3/h4-12,15-19,30,36H,13-14H2,1-3H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460276
(CHEMBL4226743)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccc2occc2c1 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)14-12-32(36,23-7-9-27-21(16-23)11-15-40-27)29(25-10-13-34-31(39-5)30(25)38-4)26-18-22-17-24(33)8-6-20(22)19-28(26)37-3/h6-11,13,15-19,29,36H,12,14H2,1-5H3/t29-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460279
(CHEMBL4224771)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C31H30BrNO3/c1-33(2)16-15-31(34,27-11-7-10-22-14-17-36-30(22)27)29(21-8-5-4-6-9-21)26-19-24-18-25(32)13-12-23(24)20-28(26)35-3/h4-14,17-20,29,34H,15-16H2,1-3H3/t29-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460283
(CHEMBL4226688)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc2ccccc2o1 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)15-13-32(36,28-19-21-8-6-7-9-26(21)40-28)29(24-12-14-34-31(39-5)30(24)38-4)25-17-22-16-23(33)11-10-20(22)18-27(25)37-3/h6-12,14,16-19,29,36H,13,15H2,1-5H3/t29-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460288
(CHEMBL4227540)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1)C#N |r| Show InChI InChI=1S/C32H29FN2O3/c1-35(2)14-13-32(36,30-19-23-7-4-5-10-28(23)38-30)31(24-8-6-9-26(33)16-24)27-17-25-15-21(20-34)11-12-22(25)18-29(27)37-3/h4-12,15-19,31,36H,13-14H2,1-3H3/t31-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460281
(CHEMBL4228130)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)15-13-32(36,26-8-6-7-20-12-16-40-29(20)26)28(24-11-14-34-31(39-5)30(24)38-4)25-18-22-17-23(33)10-9-21(22)19-27(25)37-3/h6-12,14,16-19,28,36H,13,15H2,1-5H3/t28-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460291
(CHEMBL4227161)Show SMILES COc1cccc([C@H](c2cc3cc(ccc3cc2OC)C#N)[C@@](O)(CCN(C)C)c2cccc3CCCc23)c1OC |r| Show InChI InChI=1S/C35H38N2O4/c1-37(2)18-17-35(38,30-13-7-10-24-9-6-11-27(24)30)33(28-12-8-14-31(39-3)34(28)41-5)29-20-26-19-23(22-36)15-16-25(26)21-32(29)40-4/h7-8,10,12-16,19-21,33,38H,6,9,11,17-18H2,1-5H3/t33-,35-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460300
(CHEMBL4225899)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2occc12 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)15-13-32(36,26-7-6-8-27-23(26)12-16-40-27)29(24-11-14-34-31(39-5)30(24)38-4)25-18-21-17-22(33)10-9-20(21)19-28(25)37-3/h6-12,14,16-19,29,36H,13,15H2,1-5H3/t29-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460295
(CHEMBL4227762)Show SMILES COc1cc(cnc1OC)[C@H](c1cc2cc(Br)ccc2cc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)13-12-32(36,26-8-6-7-20-11-14-40-30(20)26)29(23-18-28(38-4)31(39-5)34-19-23)25-16-22-15-24(33)10-9-21(22)17-27(25)37-3/h6-11,14-19,29,36H,12-13H2,1-5H3/t29-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460289
(CHEMBL4225217)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2CCN(C)c2c1 |r| Show InChI InChI=1S/C32H35BrN2O2/c1-34(2)17-15-32(36,26-12-10-22-14-16-35(3)29(22)21-26)31(23-8-6-5-7-9-23)28-19-25-18-27(33)13-11-24(25)20-30(28)37-4/h5-13,18-21,31,36H,14-17H2,1-4H3/t31-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460286
(CHEMBL4228555)Show SMILES CCOc1cc(cc(OC)n1)[C@H](c1cc2cc(ccc2cc1OC)C#N)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C34H35N3O5/c1-6-41-31-20-26(19-30(36-31)40-5)32(27-17-25-16-22(21-35)10-11-24(25)18-29(27)39-4)34(38,13-14-37(2)3)28-9-7-8-23-12-15-42-33(23)28/h7-12,15-20,32,38H,6,13-14H2,1-5H3/t32-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460293
(CHEMBL4225886)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2CCOc12)C#N |r| Show InChI InChI=1S/C33H35N3O5/c1-36(2)15-13-33(37,27-8-6-7-22-12-16-41-30(22)27)29(25-11-14-35-32(40-5)31(25)39-4)26-18-24-17-21(20-34)9-10-23(24)19-28(26)38-3/h6-11,14,17-19,29,37H,12-13,15-16H2,1-5H3/t29-,33-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460299
(CHEMBL4228122)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2N(C)CCc12 |r| Show InChI InChI=1S/C32H35BrN2O2/c1-34(2)18-16-32(36,28-11-8-12-29-26(28)15-17-35(29)3)31(22-9-6-5-7-10-22)27-20-24-19-25(33)14-13-23(24)21-30(27)37-4/h5-14,19-21,31,36H,15-18H2,1-4H3/t31-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50063995
(Bedaquiline | CHEBI:72292 | TMC207)Show SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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GoogleScholar
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| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460296
(CHEMBL4227994)Show SMILES COc1cc(cc(OC(C)C)n1)[C@H](c1cc2cc(ccc2cc1OC)C#N)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C35H37N3O5/c1-22(2)43-32-20-27(19-31(37-32)41-6)33(28-17-26-16-23(21-36)10-11-25(26)18-30(28)40-5)35(39,13-14-38(3)4)29-9-7-8-24-12-15-42-34(24)29/h7-12,15-20,22,33,39H,13-14H2,1-6H3/t33-,35-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460290
(CHEMBL4225136)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccnc2OCCOc12 |r| Show InChI InChI=1S/C31H34BrN3O6/c1-35(2)13-10-31(36,24-9-12-34-30-28(24)40-14-15-41-30)26(22-8-11-33-29(39-5)27(22)38-4)23-17-20-16-21(32)7-6-19(20)18-25(23)37-3/h6-9,11-12,16-18,26,36H,10,13-15H2,1-5H3/t26-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460277
(CHEMBL4228012)Show SMILES COc1cccc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3CCCc23)c1F |r| Show InChI InChI=1S/C33H35BrFNO3/c1-36(2)17-16-33(37,28-12-6-9-21-8-5-10-25(21)28)31(26-11-7-13-29(38-3)32(26)35)27-19-23-18-24(34)15-14-22(23)20-30(27)39-4/h6-7,9,11-15,18-20,31,37H,5,8,10,16-17H2,1-4H3/t31-,33-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460278
(CHEMBL4225190)Show SMILES CCOc1cc(cc(OCC)n1)[C@H](c1cc2cc(ccc2cc1OC)C#N)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C35H37N3O5/c1-6-41-31-20-27(21-32(37-31)42-7-2)33(28-18-26-17-23(22-36)11-12-25(26)19-30(28)40-5)35(39,14-15-38(3)4)29-10-8-9-24-13-16-43-34(24)29/h8-13,16-21,33,39H,6-7,14-15H2,1-5H3/t33-,35-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460273
(CHEMBL4227597)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2CCCc12 |r| Show InChI InChI=1S/C32H34BrNO2/c1-34(2)18-17-32(35,29-14-8-12-22-11-7-13-27(22)29)31(23-9-5-4-6-10-23)28-20-25-19-26(33)16-15-24(25)21-30(28)36-3/h4-6,8-10,12,14-16,19-21,31,35H,7,11,13,17-18H2,1-3H3/t31-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460276
(CHEMBL4226743)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccc2occc2c1 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)14-12-32(36,23-7-9-27-21(16-23)11-15-40-27)29(25-10-13-34-31(39-5)30(25)38-4)26-18-22-17-24(33)8-6-20(22)19-28(26)37-3/h6-11,13,15-19,29,36H,12,14H2,1-5H3/t29-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460297
(CHEMBL4227403)Show SMILES CCOc1cc(cc(OC)n1)[C@H](c1cc2cc(Br)ccc2cc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C33H35BrN2O5/c1-6-40-30-20-24(19-29(35-30)39-5)31(26-17-23-16-25(34)11-10-22(23)18-28(26)38-4)33(37,13-14-36(2)3)27-9-7-8-21-12-15-41-32(21)27/h7-12,15-20,31,37H,6,13-14H2,1-5H3/t31-,33-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460292
(CHEMBL4229127)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1cccnc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C31H31BrN2O4/c1-34(2)15-13-31(35,26-9-5-7-20-12-16-38-29(20)26)28(24-8-6-14-33-30(24)37-4)25-18-22-17-23(32)11-10-21(22)19-27(25)36-3/h5-12,14,16-19,28,35H,13,15H2,1-4H3/t28-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460282
(CHEMBL4226478)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1 |r| Show InChI InChI=1S/C31H30BrNO3/c1-33(2)15-14-31(34,25-10-12-28-23(17-25)13-16-36-28)30(21-7-5-4-6-8-21)27-19-24-18-26(32)11-9-22(24)20-29(27)35-3/h4-13,16-20,30,34H,14-15H2,1-3H3/t30-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460293
(CHEMBL4225886)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2CCOc12)C#N |r| Show InChI InChI=1S/C33H35N3O5/c1-36(2)15-13-33(37,27-8-6-7-22-12-16-41-30(22)27)29(25-11-14-35-32(40-5)31(25)39-4)26-18-24-17-21(20-34)9-10-23(24)19-28(26)38-3/h6-11,14,17-19,29,37H,12-13,15-16H2,1-5H3/t29-,33-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460287
(CHEMBL4226881)Show SMILES CCCOc1cc(cc(OC)n1)[C@H](c1cc2cc(Br)ccc2cc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C34H37BrN2O5/c1-6-15-41-31-21-25(20-30(36-31)40-5)32(27-18-24-17-26(35)11-10-23(24)19-29(27)39-4)34(38,13-14-37(2)3)28-9-7-8-22-12-16-42-33(22)28/h7-12,16-21,32,38H,6,13-15H2,1-5H3/t32-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460285
(CHEMBL4227669)Show SMILES CCOc1cc(cc(OCC)n1)[C@H](c1cc2cc(Br)ccc2cc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C34H37BrN2O5/c1-6-40-30-20-25(21-31(36-30)41-7-2)32(27-18-24-17-26(35)12-11-23(24)19-29(27)39-5)34(38,14-15-37(3)4)28-10-8-9-22-13-16-42-33(22)28/h8-13,16-21,32,38H,6-7,14-15H2,1-5H3/t32-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460284
(CHEMBL4228396)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCCOc12 |r| Show InChI InChI=1S/C32H34BrNO4/c1-21-7-5-8-23(17-21)30(26-19-24-18-25(33)12-11-22(24)20-29(26)36-4)32(35,13-14-34(2)3)27-9-6-10-28-31(27)38-16-15-37-28/h5-12,17-20,30,35H,13-16H2,1-4H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460283
(CHEMBL4226688)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc2ccccc2o1 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)15-13-32(36,28-19-21-8-6-7-9-26(21)40-28)29(24-12-14-34-31(39-5)30(24)38-4)25-17-22-16-23(33)11-10-20(22)18-27(25)37-3/h6-12,14,16-19,29,36H,13,15H2,1-5H3/t29-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460281
(CHEMBL4228130)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C32H33BrN2O5/c1-35(2)15-13-32(36,26-8-6-7-20-12-16-40-29(20)26)28(24-11-14-34-31(39-5)30(24)38-4)25-18-22-17-23(33)10-9-21(22)19-27(25)37-3/h6-12,14,16-19,28,36H,13,15H2,1-5H3/t28-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460280
(CHEMBL4229114)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12)C#N |r| Show InChI InChI=1S/C32H29FN2O3/c1-35(2)14-13-32(36,28-9-5-6-22-12-15-38-31(22)28)30(24-7-4-8-26(33)17-24)27-18-25-16-21(20-34)10-11-23(25)19-29(27)37-3/h4-12,15-19,30,36H,13-14H2,1-3H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460279
(CHEMBL4224771)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C31H30BrNO3/c1-33(2)16-15-31(34,27-11-7-10-22-14-17-36-30(22)27)29(21-8-5-4-6-9-21)26-19-24-18-25(32)13-12-23(24)20-28(26)35-3/h4-14,17-20,29,34H,15-16H2,1-3H3/t29-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460275
(CHEMBL4228918)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12)C#N |r| Show InChI InChI=1S/C32H32N2O4/c1-21-7-5-8-24(15-21)30(26-17-25-16-22(19-33)11-12-23(25)18-29(26)36-4)32(35,13-14-34(2)3)27-9-6-10-28-31(27)38-20-37-28/h5-12,15-18,30,35H,13-14,20H2,1-4H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460273
(CHEMBL4227597)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2CCCc12 |r| Show InChI InChI=1S/C32H34BrNO2/c1-34(2)18-17-32(35,29-14-8-12-22-11-7-13-27(22)29)31(23-9-5-4-6-10-23)28-20-25-19-26(33)16-15-24(25)21-30(28)36-3/h4-6,8-10,12,14-16,19-21,31,35H,7,11,13,17-18H2,1-3H3/t31-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460274
(CHEMBL4225434)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12 |r| Show InChI InChI=1S/C31H32BrNO4/c1-20-7-5-8-22(15-20)29(25-17-23-16-24(32)12-11-21(23)18-28(25)35-4)31(34,13-14-33(2)3)26-9-6-10-27-30(26)37-19-36-27/h5-12,15-18,29,34H,13-14,19H2,1-4H3/t29-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460288
(CHEMBL4227540)Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1)C#N |r| Show InChI InChI=1S/C32H29FN2O3/c1-35(2)14-13-32(36,30-19-23-7-4-5-10-28(23)38-30)31(24-8-6-9-26(33)16-24)27-17-25-15-21(20-34)11-12-22(25)18-29(27)37-3/h4-12,15-19,31,36H,13-14H2,1-3H3/t31-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50460285
(CHEMBL4227669)Show SMILES CCOc1cc(cc(OCC)n1)[C@H](c1cc2cc(Br)ccc2cc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C34H37BrN2O5/c1-6-40-30-20-25(21-31(36-30)41-7-2)32(27-18-24-17-26(35)12-11-23(24)19-29(27)39-5)34(38,14-15-37(3)4)28-10-8-9-22-13-16-42-33(22)28/h8-13,16-21,32,38H,6-7,14-15H2,1-5H3/t32-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460298
(CHEMBL4227141)Show SMILES COc1cc(cc(OC(C)C)n1)[C@H](c1cc2cc(Br)ccc2cc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12 |r| Show InChI InChI=1S/C34H37BrN2O5/c1-21(2)42-31-20-25(19-30(36-31)40-6)32(27-17-24-16-26(35)11-10-23(24)18-29(27)39-5)34(38,13-14-37(3)4)28-9-7-8-22-12-15-41-33(22)28/h7-12,15-21,32,38H,13-14H2,1-6H3/t32-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50460294
(CHEMBL4227218)Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccsc12 |r| Show InChI InChI=1S/C31H30BrNO2S/c1-33(2)16-15-31(34,27-11-7-10-22-14-17-36-30(22)27)29(21-8-5-4-6-9-21)26-19-24-18-25(32)13-12-23(24)20-28(26)35-3/h4-14,17-20,29,34H,15-16H2,1-3H3/t29-,31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50063995
(Bedaquiline | CHEBI:72292 | TMC207)Show SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes after 20 mins |
Bioorg Med Chem 26: 1797-1809 (2018)
Article DOI: 10.1016/j.bmc.2018.02.026
BindingDB Entry DOI: 10.7270/Q2TQ645G |
More data for this
Ligand-Target Pair | |
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