Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM261488' 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)) | BDBM261488
(US10011568, Ex. No. 11 | US9708266, 11)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,wD:38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)| Show InChI InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70E+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)) | BDBM261488
(US10011568, Ex. No. 11 | US9708266, 11)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@@H](CC1)C(C)(C)C(O)=O |r,wU:35.37,wD:38.44,(1.33,1.82,;1.33,.28,;2.67,-.49,;2.67,-2.03,;4,.28,;3.23,1.62,;4.77,1.62,;5.33,-.49,;5.33,-2.03,;6.67,-2.8,;8,-2.03,;8,-.49,;6.67,.28,;9.34,.28,;10.67,-.49,;9.34,1.82,;10.67,1.05,;6.67,-4.34,;8,-5.11,;5.33,-5.11,;6.67,-5.88,;,-.49,;,-2.03,;-1.33,-2.8,;-2.67,-2.03,;-2.67,-.49,;-1.33,.28,;-1.33,1.82,;,2.59,;,4.13,;-1.33,4.9,;-1.33,6.44,;-2.67,4.13,;-2.67,2.59,;-4,1.82,;-4,-2.8,;-4,-4.34,;-5.33,-5.11,;-6.67,-4.34,;-6.67,-2.8,;-5.33,-2.03,;-8,-5.11,;-8.77,-6.44,;-7.23,-6.44,;-9.34,-4.34,;-10.67,-5.11,;-9.34,-2.8,)| Show InChI InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70E+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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