Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM21013'   

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))	BDBM21013 ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C55H63F6N9O8/c1-31(2)21-43(50(75)68-45(26-36-28-63-42-14-9-8-13-40(36)42)52(77)69(4)30-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)67-51(76)46-15-10-20-70(46)53(78)44(25-33-11-6-5-7-12-33)66-47(72)29-64-48(73)32(3)65-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27-28,31-32,41,43-46,63,71H,10,15,20-21,24-26,29-30,62H2,1-4H3,(H,64,73)(H,65,74)(H,66,72)(H,67,76)(H,68,75)/t32-,41+,43+,44+,45+,46+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40	-50.5	n/a	n/a	n/a	n/a	n/a	7.4	25
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM21013 ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C55H63F6N9O8/c1-31(2)21-43(50(75)68-45(26-36-28-63-42-14-9-8-13-40(36)42)52(77)69(4)30-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)67-51(76)46-15-10-20-70(46)53(78)44(25-33-11-6-5-7-12-33)66-47(72)29-64-48(73)32(3)65-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27-28,31-32,41,43-46,63,71H,10,15,20-21,24-26,29-30,62H2,1-4H3,(H,64,73)(H,65,74)(H,66,72)(H,67,76)(H,68,75)/t32-,41+,43+,44+,45+,46+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.10	-46.9	n/a	n/a	n/a	n/a	n/a	7.4	25
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C
					More data for this Ligand-Target Pair