Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50029880'   

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))	BDBM50029880 (2-Benzhydryl-3-(2-bromo-benzyloxy)-1-aza-bicyclo[2...) Show SMILES Brc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 |(6.25,2.54,;7.59,1.77,;8.91,2.54,;10.25,1.77,;10.25,.23,;8.92,-.54,;7.58,.23,;6.25,-.54,;6.24,-2.08,;4.91,-2.85,;3.58,-2.06,;2.25,-2.85,;2.25,-4.39,;3.58,-5.14,;3.88,-4.18,;2.8,-3.39,;4.91,-4.39,;6.24,-5.16,;6.24,-6.7,;4.9,-7.45,;4.9,-8.99,;6.24,-9.76,;7.57,-8.99,;7.57,-7.45,;7.57,-4.39,;8.9,-5.16,;10.24,-4.39,;10.24,-2.85,;8.9,-2.08,;7.57,-2.85,)| Show InChI InChI=1S/C27H28BrNO/c28-24-14-8-7-13-23(24)19-30-27-22-15-17-29(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27H,15-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of binding of [125I]-SP to the CHO cell line expressing human Tachykinin receptor 1				J Med Chem 38: 4793-805 (1996) BindingDB Entry DOI: 10.7270/Q2PG1QRK
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