Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50046521 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 |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM8610
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Ghent University
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
Eur J Med Chem 101: 627-39 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.029 BindingDB Entry DOI: 10.7270/Q2QF8VPZ |
More data for this Ligand-Target Pair | |
Vascular endothelial growth factor receptor 2
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ghent University
Curated by ChEMBL
| Assay Description Inhibition of human KDR using and Ulight-CAGAGAIETDKEYYTVKD as substrate after 1 hr by FRET assay |
Eur J Med Chem 101: 627-39 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.029 BindingDB Entry DOI: 10.7270/Q2QF8VPZ |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50121975
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Ghent University
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 (unknown origin) |
Eur J Med Chem 101: 627-39 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.029 BindingDB Entry DOI: 10.7270/Q2QF8VPZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tubulin beta chain
(Sus scrofa) | BDBM50012278
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48| Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ghent University
Curated by ChEMBL
| Assay Description Inhibition of porcine brain tubulin polymerization assessed as microtubule assembly after 15 mins by DAPI staining |
Eur J Med Chem 101: 627-39 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.029 BindingDB Entry DOI: 10.7270/Q2QF8VPZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50236897
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ghent University
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 (unknown origin) |
Eur J Med Chem 101: 627-39 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.029 BindingDB Entry DOI: 10.7270/Q2QF8VPZ |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50117930
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1 Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
Ghent University
Curated by ChEMBL
| Assay Description Inhibition of human ERG assessed as reduction of tail current |
Eur J Med Chem 101: 627-39 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.029 BindingDB Entry DOI: 10.7270/Q2QF8VPZ |
More data for this Ligand-Target Pair | |