Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50407272'   

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
Substance-P receptor (Homo sapiens (Human))	BDBM50407272 (CHEMBL2111789) Show SMILES CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)CNC1=O Show InChI InChI=1S/C40H52N8O8/c1-23(2)35-38(54)44-21-32(49)45-29(17-24-12-14-26(15-13-24)56-40(3,4)5)36(52)42-20-33(50)46-30(18-25-19-41-28-10-7-6-9-27(25)28)39(55)48-16-8-11-31(48)37(53)43-22-34(51)47-35/h6-7,9-10,12-15,19,23,29-31,35,41H,8,11,16-18,20-22H2,1-5H3,(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)(H,47,51)/t29-,30-,31-,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceuticals Research Division Curated by ChEMBL					Assay Description Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)				J Med Chem 37: 356-63 (1994) BindingDB Entry DOI: 10.7270/Q21N805R
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