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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-K receptor' and Ligand = 'BDBM50030096'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Substance-K receptor


(Homo sapiens (Human))		BDBM50030096
PNG
((R)-11-{Hydroxy-[4-methoxy-3-(3-methyl-but-2-enyl)...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)CNC2=O)C(C)C)C(O)c1ccc(OC)c(CC=C(C)C)c1 |wU:34.45,wD:8.9,1.0,(8.93,-3.18,;8.61,-5.02,;7.74,-3.74,;6.26,-4.19,;6.22,-5.74,;7.68,-6.24,;7.15,-7.68,;5.64,-7.37,;7.07,-9.22,;5.54,-9.37,;4.39,-10.64,;2.86,-10.64,;2.39,-12.12,;3.65,-13.01,;3.82,-14.55,;5.22,-15.16,;6.46,-14.25,;6.3,-12.72,;4.88,-12.1,;7.44,-10.72,;8.24,-12.03,;7.07,-13.01,;9.4,-13.05,;10.79,-13.69,;12.33,-13.88,;12.36,-15.42,;13.84,-13.62,;15.21,-12.92,;16.31,-11.85,;17.54,-12.78,;17.06,-10.5,;17.36,-9,;17.21,-7.46,;18.71,-7.09,;16.62,-6.04,;15.64,-4.85,;14.34,-4.02,;14.99,-2.61,;12.86,-3.6,;11.33,-3.63,;9.87,-4.11,;9.16,-2.74,;17.93,-5.24,;17.91,-3.71,;19.28,-5.98,;14.33,-15.08,;15.84,-15.39,;13.31,-16.23,;11.79,-15.92,;10.77,-17.08,;11.25,-18.53,;10.24,-19.69,;8.42,-19.24,;12.77,-18.84,;13.25,-20.3,;14.76,-20.62,;15.25,-22.08,;16.76,-22.39,;14.23,-23.22,;13.79,-17.69,)|
Show InChI InChI=1S/C42H54N8O9/c1-23(2)12-13-25-17-26(14-15-32(25)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-10-7-6-9-28(27)29)42(58)50-16-8-11-31(50)39(55)44-21-34(52)48-36(24(3)4)40(56)45-22-35(53)49-37/h6-7,9-10,12,14-15,17,19,24,30-31,36-38,43,54H,8,11,13,16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t30-,31+,36+,37?,38?/m1/s1
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Similars
PubMed
 120n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)

J Med Chem 37: 356-63 (1994)


BindingDB Entry DOI: 10.7270/Q21N805R
More data for this
Ligand-Target Pair