BDBM50021693 CHEMBL3297752

SMILES: CCN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Cc4ccccc4C3)Nc3nc(NCCc4ccc(Cl)c(Cl)c4)nc(n3)N3CC4CC3CN4C(=O)c3cccc(c3)C(F)(F)F)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O

InChI Key: InChIKey=HPBPUWLNIZCGEL-UHFFFAOYSA-O

Data: 1 IC50

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 = 50021693   

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
Integrin alpha-L (Homo sapiens (Human))	BDBM50021693 (CHEMBL3297752) Show SMILES CCN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Cc4ccccc4C3)Nc3nc(NCCc4ccc(Cl)c(Cl)c4)nc(n3)N3CC4CC3CN4C(=O)c3cccc(c3)C(F)(F)F)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |c:7,THB:49:51:56.57:54,58:57:51.52:54| Show InChI InChI=1S/C69H76Cl2F3N11O9S2/c1-6-82-56-27-24-50(95(89,90)91)37-52(56)66(2,3)58(82)20-15-21-59-67(4,5)53-38-51(96(92,93)94)25-28-57(53)83(59)33-13-7-8-22-60(86)75-30-11-12-31-76-62(88)68(39-45-16-9-10-17-46(45)40-68)81-64-78-63(77-32-29-43-23-26-54(70)55(71)34-43)79-65(80-64)85-42-48-36-49(85)41-84(48)61(87)44-18-14-19-47(35-44)69(72,73)74/h9-10,14-21,23-28,34-35,37-38,48-49H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,75,76,77,78,79,80,81,86,88,89,90,91,92,93,94)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...				Bioorg Med Chem 22: 2353-65 (2014) Article DOI: 10.1016/j.bmc.2014.01.050 BindingDB Entry DOI: 10.7270/Q2Q81FN5
					More data for this Ligand-Target Pair