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BDBM50009566 CHEMBL3234457

SMILES: CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)N[C@@H](C)C(N)=O)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=IMFTXRURRZOOOT-GKBSYGSLSA-O

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50009566   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Apelin


(Homo sapiens (Human))		BDBM50009566
PNG
(CHEMBL3234457)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)N[C@@H](C)C(N)=O)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,61.65,(6.86,-1.26,;8.19,-2.02,;8.2,-3.56,;6.88,-4.34,;6.89,-5.88,;9.54,-4.32,;9.55,-5.87,;10.89,-6.63,;12.22,-5.85,;13.55,-6.6,;13.57,-8.14,;12.24,-8.93,;12.26,-10.47,;13.6,-11.21,;14.93,-10.43,;14.91,-8.9,;16.24,-8.11,;14.89,-7.36,;17.58,-8.86,;17.56,-7.32,;13.62,-12.75,;12.08,-12.77,;12.86,-14.1,;14.96,-13.51,;14.95,-15.06,;16.29,-15.83,;16.29,-17.37,;17.62,-18.14,;17.62,-19.68,;18.95,-20.45,;20.29,-19.68,;20.29,-18.14,;21.62,-20.45,;22.95,-19.68,;23.11,-18.15,;24.62,-17.82,;25.39,-19.16,;26.92,-19.32,;24.36,-20.3,;24.75,-21.79,;16.29,-20.45,;16.29,-21.99,;14.95,-19.68,;13.62,-20.45,;13.62,-21.99,;14.8,-22.98,;16.27,-22.52,;17.16,-23.78,;18.67,-24.05,;19.19,-25.5,;18.2,-26.67,;18.72,-28.11,;20.24,-28.39,;21.23,-27.2,;20.71,-25.76,;16.23,-25.01,;14.77,-24.51,;13.67,-25.6,;12.29,-19.68,;12.29,-18.14,;10.95,-20.45,;9.62,-19.68,;9.62,-18.14,;8.28,-20.45,;6.95,-19.68,;8.28,-21.99,;14.88,-5.81,;16.21,-6.56,;17.52,-5.79,;17.51,-4.26,;16.18,-3.51,;14.87,-4.28,;13.53,-3.52,;12.21,-4.3,;10.87,-3.54,;18.83,-3.47,;20.17,-4.23,;21.5,-3.44,;18.82,-1.93,;17.47,-1.18,)|
Show InChI InChI=1S/C56H69N11O10S3/c1-8-66(9-2)38-20-23-43-48(28-38)77-49-29-39(67(10-3)11-4)21-24-44(49)52(43)45-25-22-42(31-50(45)80(74,75)76)79(72,73)59-26-16-15-19-46(61-51(68)30-41-34-78-56(58)64(41)7)54(70)62-47(55(71)60-36(5)53(57)69)27-40-33-65(35-63(40)6)32-37-17-13-12-14-18-37/h12-14,17-18,20-25,28-29,31,33-36,46-47,58-59H,8-11,15-16,19,26-27,30,32H2,1-7H3,(H4-2,57,60,61,62,68,69,70,71,74,75,76)/p+1/t36-,46-,47-/m0/s1
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Article
PubMed
 970n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis

J Med Chem 57: 2908-19 (2014)


Article DOI: 10.1021/jm401789v
BindingDB Entry DOI: 10.7270/Q21J9C9F
More data for this
Ligand-Target Pair