Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50336403' 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 |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336403
(CHEMBL1668250 | trans-4-(((S)-2-(2-(4-chlorophenyl...)Show SMILES OC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)CC1 |r,wU:11.18,6.6,wD:3.2,(-6.64,-8.02,;-5.3,-7.27,;-3.97,-8.05,;-5.29,-5.72,;-3.94,-4.96,;-3.93,-3.42,;-5.25,-2.65,;-5.24,-1.11,;-3.9,-.35,;-2.58,-1.13,;-2.59,-2.67,;-1.24,-.37,;.09,-1.15,;.07,-2.68,;1.39,-3.46,;2.73,-2.71,;2.75,-1.17,;1.42,-.38,;-1.23,1.17,;-.32,2.43,;-1.24,3.68,;-2.71,3.2,;-4.05,3.96,;-5.38,3.19,;-6.71,3.96,;-5.38,1.64,;-6.71,.88,;-4.04,.87,;-2.7,1.64,;1.22,2.45,;1.99,1.12,;3.53,1.13,;4.29,2.46,;5.83,2.48,;3.51,3.8,;1.97,3.78,;-6.6,-3.4,;-6.61,-4.93,)| Show InChI InChI=1S/C29H32ClF2N3O3/c30-21-12-10-19(11-13-21)27-34-24-14-22(31)23(32)15-25(24)35(27)26(18-4-2-1-3-5-18)28(36)33-16-17-6-8-20(9-7-17)29(37)38/h10-15,17-18,20,26H,1-9,16H2,(H,33,36)(H,37,38)/t17-,20-,26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336403
(CHEMBL1668250 | trans-4-(((S)-2-(2-(4-chlorophenyl...)Show SMILES OC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)CC1 |r,wU:11.18,6.6,wD:3.2,(-6.64,-8.02,;-5.3,-7.27,;-3.97,-8.05,;-5.29,-5.72,;-3.94,-4.96,;-3.93,-3.42,;-5.25,-2.65,;-5.24,-1.11,;-3.9,-.35,;-2.58,-1.13,;-2.59,-2.67,;-1.24,-.37,;.09,-1.15,;.07,-2.68,;1.39,-3.46,;2.73,-2.71,;2.75,-1.17,;1.42,-.38,;-1.23,1.17,;-.32,2.43,;-1.24,3.68,;-2.71,3.2,;-4.05,3.96,;-5.38,3.19,;-6.71,3.96,;-5.38,1.64,;-6.71,.88,;-4.04,.87,;-2.7,1.64,;1.22,2.45,;1.99,1.12,;3.53,1.13,;4.29,2.46,;5.83,2.48,;3.51,3.8,;1.97,3.78,;-6.6,-3.4,;-6.61,-4.93,)| Show InChI InChI=1S/C29H32ClF2N3O3/c30-21-12-10-19(11-13-21)27-34-24-14-22(31)23(32)15-25(24)35(27)26(18-4-2-1-3-5-18)28(36)33-16-17-6-8-20(9-7-17)29(37)38/h10-15,17-18,20,26H,1-9,16H2,(H,33,36)(H,37,38)/t17-,20-,26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this
Ligand-Target Pair | |
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