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SMILES: CC(=O)Nc1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1

InChI Key: InChIKey=DKSCPLWWQOUMEH-UHFFFAOYSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 226002   
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))		BDBM226002
PNG
(FXR_95)
Show SMILES CC(=O)Nc1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C25H23N5O4S2/c1-17(31)26-18-9-11-19(12-10-18)27-25(32)24-21-16-29(36(33,34)23-8-5-15-35-23)14-13-22(21)28-30(24)20-6-3-2-4-7-20/h2-12,15H,13-14,16H2,1H3,(H,26,31)(H,27,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
D3R
n/an/a 3.22E+4n/an/an/an/a7.4n/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...

D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair