BDBM50050753 5-(3-{[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methyl-amino}-2-pyrrolidin-1-yl-ethyl)-phenylcarbamoyl]-methyl}-thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid; compound with triethyl-amine::CHEMBL49591

SMILES: [#6]-[#7](-[#6](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1ccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)cc1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=JHAYHSVFRYEWCU-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50050753   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Kappa-type opioid receptor (Mus musculus (Mouse))	BDBM50050753 (5-(3-{[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-meth...) Show SMILES [#6]-[#7](-[#6](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1ccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)cc1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |w:20.20,c:23,26| Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)19-25-4-15-35(45)36(46)18-25)37(24-51-16-2-3-17-51)26-5-7-27(8-6-26)48-40(54)23-47-44(59)49-28-9-12-31(34(20-28)43(56)57)42-32-13-10-29(52)21-38(32)58-39-22-30(53)11-14-33(39)42/h4-15,18,20-22,37,52-53H,2-3,16-17,19,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	102	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.				J Med Chem 39: 1729-35 (1996) Article DOI: 10.1021/jm950813b BindingDB Entry DOI: 10.7270/Q27S7PFG
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50050753 (5-(3-{[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-meth...) Show SMILES [#6]-[#7](-[#6](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1ccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)cc1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |w:20.20,c:23,26| Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)19-25-4-15-35(45)36(46)18-25)37(24-51-16-2-3-17-51)26-5-7-27(8-6-26)48-40(54)23-47-44(59)49-28-9-12-31(34(20-28)43(56)57)42-32-13-10-29(52)21-38(32)58-39-22-30(53)11-14-33(39)42/h4-15,18,20-22,37,52-53H,2-3,16-17,19,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.				J Med Chem 39: 1729-35 (1996) Article DOI: 10.1021/jm950813b BindingDB Entry DOI: 10.7270/Q27S7PFG
					More data for this Ligand-Target Pair