BDBM50544746 CHEMBL4638070

SMILES: CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=BEHQRNLCHOVEBG-TZTPEXNXSA-O

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50544746   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Apelin receptor (Homo sapiens (Human))	BDBM50544746 (CHEMBL4638070) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:46.48,wD:31.31,(7.89,-20.87,;9.26,-21.59,;9.32,-23.13,;8.02,-23.95,;6.65,-23.24,;10.68,-23.84,;10.74,-25.39,;12.11,-26.1,;13.4,-25.27,;14.77,-25.99,;14.83,-27.53,;13.52,-28.35,;13.58,-29.89,;14.94,-30.6,;16.25,-29.77,;16.18,-28.24,;17.48,-27.41,;18.85,-28.13,;16.65,-26.11,;18.19,-26.04,;14.96,-32.14,;16.5,-32.14,;15.73,-33.47,;13.65,-32.94,;13.67,-34.48,;15.02,-35.22,;12.35,-35.27,;12.38,-36.81,;13.72,-37.56,;13.75,-39.1,;15.1,-39.84,;15.12,-41.38,;16.47,-42.13,;17.79,-41.34,;17.76,-39.8,;19.14,-42.09,;20.46,-41.29,;20.59,-39.76,;22.09,-39.41,;22.89,-40.73,;24.42,-40.86,;21.88,-41.89,;22.22,-43.39,;13.8,-42.18,;13.83,-43.72,;12.46,-41.43,;11.13,-42.22,;11.16,-43.76,;9.84,-44.55,;8.42,-43.95,;7.41,-45.11,;5.87,-44.98,;4.99,-46.24,;3.45,-46.1,;2.57,-47.36,;3.22,-48.76,;4.76,-48.89,;5.64,-47.63,;8.2,-46.44,;9.7,-46.09,;10.86,-47.1,;9.79,-41.47,;9.76,-39.93,;8.47,-42.27,;7.12,-41.52,;7.1,-39.98,;5.76,-39.23,;4.43,-40.02,;3.09,-39.27,;4.45,-41.56,;5.8,-42.32,;16.07,-25.17,;17.43,-25.89,;18.73,-25.07,;18.68,-23.53,;17.31,-22.8,;16.01,-23.62,;14.64,-22.9,;13.34,-23.73,;11.98,-23.02,;19.98,-22.71,;19.93,-21.17,;21.24,-20.36,;21.34,-23.43,;22.63,-22.63,)| Show InChI InChI=1S/C60H76N12O10S3/c1-8-71(9-2)42-20-23-47-52(32-42)82-53-33-43(72(10-3)11-4)21-24-48(53)56(47)49-25-22-46(35-54(49)85(79,80)81)84(77,78)66-60(76)62-28-16-15-19-50(64-55(73)34-45-38-83-59(61)69(45)7)57(74)65-51(58(75)63-41-26-29-67(5)30-27-41)31-44-37-70(39-68(44)6)36-40-17-13-12-14-18-40/h12-14,17-18,20-25,32-33,35,37-39,41,50-51,61H,8-11,15-16,19,26-31,34,36H2,1-7H3,(H4-2,62,63,64,65,66,73,74,75,76,79,80,81)/p+1/t50-,51-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair