Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50009547 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 |
|---|
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50187114
(CHEMBL3823303)Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1 Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7
(Homo sapiens (Human)) | BDBM50187114
(CHEMBL3823303)Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1 Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31) | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant FLAG-tagged TAK1 (unknown origin) co-expressed with TAB (unknown origin) in baculovirus using BT-MKK as substrate after 1 h... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7
(Homo sapiens (Human)) | BDBM50187114
(CHEMBL3823303)Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1 Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31) | PDB
MMDB
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UniChem
| Article
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant FLAG-tagged TAK1 (unknown origin) co-expressed with TAB (unknown origin) in baculovirus using BT-MKK as substrate after 1 h... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50187114
(CHEMBL3823303)Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1 Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31) | PDB
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| Article
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50042034
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10| Show InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1 | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of full length TAK1/TAB1 (unknown origin) using biotin-MKK6 as substrate by AlphaScreen assay |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50042034
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10| Show InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1 | PDB
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| PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of full length TAK1/TAB1 (unknown origin) using biotin-MKK6 as substrate by AlphaScreen assay |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50529792
(CHEMBL4535889)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C31H31N9O/c1-19-14-22(10-11-24(19)25-18-34-28(35-21-8-9-21)29-33-12-13-39(25)29)36-30(41)37-27-16-26(31(2,3)4)38-40(27)23-7-5-6-20(15-23)17-32/h5-7,10-16,18,21H,8-9H2,1-4H3,(H,34,35)(H2,36,37,41) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50529792
(CHEMBL4535889)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C31H31N9O/c1-19-14-22(10-11-24(19)25-18-34-28(35-21-8-9-21)29-33-12-13-39(25)29)36-30(41)37-27-16-26(31(2,3)4)38-40(27)23-7-5-6-20(15-23)17-32/h5-7,10-16,18,21H,8-9H2,1-4H3,(H,34,35)(H2,36,37,41) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7
(Homo sapiens (Human)) | BDBM50187115
(CHEMBL3822835)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1Oc1ccncc1 Show InChI InChI=1S/C27H26N6O2/c1-18-14-20(8-9-23(18)35-22-10-12-29-13-11-22)30-26(34)31-25-16-24(27(2,3)4)32-33(25)21-7-5-6-19(15-21)17-28/h5-16H,1-4H3,(H2,30,31,34) | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 156 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of TAK1 (unknown origin) |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7
(Homo sapiens (Human)) | BDBM50187115
(CHEMBL3822835)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1Oc1ccncc1 Show InChI InChI=1S/C27H26N6O2/c1-18-14-20(8-9-23(18)35-22-10-12-29-13-11-22)30-26(34)31-25-16-24(27(2,3)4)32-33(25)21-7-5-6-19(15-21)17-28/h5-16H,1-4H3,(H2,30,31,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 156 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of TAK1 (unknown origin) |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in liver microsomes (unknown origin) using sulfaphenazole as substrate preincubated for 5 mins followed by NADPH addition and me... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
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DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in liver microsomes (unknown origin) using sulfaphenazole as substrate preincubated for 5 mins followed by NADPH addition and me... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in liver microsomes (unknown origin) using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and meas... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in liver microsomes (unknown origin) using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and meas... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
KEGG
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2B6 in liver microsomes (unknown origin) using clopidogrel as substrate preincubated for 5 mins followed by NADPH addition and measu... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in liver microsomes (unknown origin) using (+/-) N-3-benzylnirvanol as substrate preincubated for 5 mins followed by NADPH addi... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 in liver microsomes (unknown origin) using alpha-naphthoflavone as substrate preincubated for 5 mins followed by NADPH addition ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 in liver microsomes (unknown origin) using alpha-naphthoflavone as substrate preincubated for 5 mins followed by NADPH addition ... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in liver microsomes (unknown origin) using (+/-) N-3-benzylnirvanol as substrate preincubated for 5 mins followed by NADPH addi... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Inhibition of CYP2B6 in liver microsomes (unknown origin) using clopidogrel as substrate preincubated for 5 mins followed by NADPH addition and measu... |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG by fluorescence polarization assay |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50529793
(CHEMBL4586372)Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12 Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Chung-Ang University
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG by fluorescence polarization assay |
Eur J Med Chem 163: 660-670 (2019)
Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F |
More data for this
Ligand-Target Pair | |
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