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SMILES: CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1

InChI Key: InChIKey=SWIGYIFWXSKCSD-HKBQPEDESA-N

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50510495   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Bile acid receptor


(Homo sapiens (Human))		BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
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antibodypedia
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PC cid
PC sid
UniChem
n/an/a 0.0500n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
n/an/a 35n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM50510495
PNG
(CHEMBL4453417)
Show SMILES CC(C)C(=O)N1CCC(C[C@H](N2C(=O)CN(C2=O)c2ccc(Oc3ccc(F)cc3)cc2)c2nc3ccc(C)cc3n2C)CC1 |r|
Show InChI InChI=1S/C35H38FN5O4/c1-22(2)34(43)39-17-15-24(16-18-39)20-31(33-37-29-14-5-23(3)19-30(29)38(33)4)41-32(42)21-40(35(41)44)26-8-12-28(13-9-26)45-27-10-6-25(36)7-11-27/h5-14,19,22,24,31H,15-18,20-21H2,1-4H3/t31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...

Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
More data for this
Ligand-Target Pair