BDBM50396271 CHEMBL2172318

SMILES: CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccnc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12

InChI Key: InChIKey=GPMBDSSSJOAMQC-VJXHGUGDSA-N

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 = 50396271   

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
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50396271 (CHEMBL2172318) Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccnc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.3,-41.53,;19.79,-41.22,;19.31,-39.75,;18.76,-42.36,;17.26,-42.05,;16.23,-43.19,;16.78,-40.58,;15.27,-40.26,;14.79,-38.81,;15.82,-37.66,;17.33,-37.97,;17.81,-39.43,;15.34,-36.2,;16.24,-34.94,;17.78,-34.93,;18.55,-33.6,;17.77,-32.27,;20.08,-33.58,;20.86,-34.91,;22.4,-34.91,;23.16,-33.57,;22.37,-32.23,;20.84,-32.25,;15.33,-33.69,;13.85,-34.18,;12.52,-33.42,;11.19,-34.19,;11.19,-35.73,;9.86,-36.5,;8.52,-35.73,;8.53,-34.19,;7.21,-33.42,;5.87,-34.18,;5.86,-35.72,;7.2,-36.5,;4.53,-33.4,;3.75,-32.07,;5.3,-32.06,;3.2,-34.17,;12.52,-36.5,;13.86,-35.73,)| Show InChI InChI=1S/C32H44N6O3/c1-21(2)34-29(39)23-8-10-26(11-9-23)38-28-18-22(20-37-16-13-25(14-17-37)32(3,4)41)7-12-27(28)35-31(38)36-30(40)24-6-5-15-33-19-24/h5-7,12,15,18-19,21,23,25-26,41H,8-11,13-14,16-17,20H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,26+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of ALK enzyme				J Med Chem 55: 6523-40 (2012) Article DOI: 10.1021/jm3005866 BindingDB Entry DOI: 10.7270/Q2M046KT
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