Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM261494' 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)) | BDBM261494
(US10011568, Ex. No. 18 | US9708266, 18)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
J Med Chem 52: 5013-6 (2009)
BindingDB Entry DOI: 10.7270/Q2HT2RQT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM261494
(US10011568, Ex. No. 18 | US9708266, 18)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)nc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;1.33,-3.08,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(H,44,45) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.90E+3 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KISSEI PHARMACEUTICAL CO., LTD.
US Patent
| Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ... |
US Patent US9708266 (2017)
BindingDB Entry DOI: 10.7270/Q2HM5BGS |
More data for this
Ligand-Target Pair | |
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