BDBM50396262 CHEMBL2172322

SMILES: OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12

InChI Key: InChIKey=LWJAHJMKAARBCO-WZJNIGMMSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 50396262   

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))	BDBM50396262 (CHEMBL2172322) Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12 |r,wU:5.8,2.1,(2.29,-8.47,;3.44,-9.5,;4.9,-9.03,;5.23,-7.52,;6.69,-7.05,;7.84,-8.08,;7.52,-9.59,;6.05,-10.06,;9.3,-7.6,;10.54,-8.5,;10.55,-10.04,;11.88,-10.81,;13.21,-10.04,;11.89,-12.35,;13.22,-13.11,;13.23,-14.66,;11.89,-15.44,;10.56,-14.67,;10.56,-13.12,;9.22,-15.43,;9.98,-16.76,;8.45,-16.76,;7.89,-14.66,;6.56,-15.43,;5.22,-14.66,;3.89,-15.43,;11.79,-7.6,;11.31,-6.13,;12.07,-4.8,;11.3,-3.47,;12.06,-2.13,;13.6,-2.12,;14.38,-3.47,;15.91,-3.46,;16.68,-2.13,;15.9,-.79,;14.36,-.8,;9.75,-3.48,;9,-4.82,;9.77,-6.14,)| Show InChI InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of ALK Tyr1604 phosphorylation by cell based assay				J Med Chem 55: 6523-40 (2012) Article DOI: 10.1021/jm3005866 BindingDB Entry DOI: 10.7270/Q2M046KT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hepatocyte growth factor receptor (Homo sapiens (Human))	BDBM50396262 (CHEMBL2172322) Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12 |r,wU:5.8,2.1,(2.29,-8.47,;3.44,-9.5,;4.9,-9.03,;5.23,-7.52,;6.69,-7.05,;7.84,-8.08,;7.52,-9.59,;6.05,-10.06,;9.3,-7.6,;10.54,-8.5,;10.55,-10.04,;11.88,-10.81,;13.21,-10.04,;11.89,-12.35,;13.22,-13.11,;13.23,-14.66,;11.89,-15.44,;10.56,-14.67,;10.56,-13.12,;9.22,-15.43,;9.98,-16.76,;8.45,-16.76,;7.89,-14.66,;6.56,-15.43,;5.22,-14.66,;3.89,-15.43,;11.79,-7.6,;11.31,-6.13,;12.07,-4.8,;11.3,-3.47,;12.06,-2.13,;13.6,-2.12,;14.38,-3.47,;15.91,-3.46,;16.68,-2.13,;15.9,-.79,;14.36,-.8,;9.75,-3.48,;9,-4.82,;9.77,-6.14,)| Show InChI InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of c-Met enzyme				J Med Chem 55: 6523-40 (2012) Article DOI: 10.1021/jm3005866 BindingDB Entry DOI: 10.7270/Q2M046KT
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50396262 (CHEMBL2172322) Show SMILES OC[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)S(=O)(=O)NCC=C)nc2cc(CN3CCCCC3)ccc12 |r,wU:5.8,2.1,(2.29,-8.47,;3.44,-9.5,;4.9,-9.03,;5.23,-7.52,;6.69,-7.05,;7.84,-8.08,;7.52,-9.59,;6.05,-10.06,;9.3,-7.6,;10.54,-8.5,;10.55,-10.04,;11.88,-10.81,;13.21,-10.04,;11.89,-12.35,;13.22,-13.11,;13.23,-14.66,;11.89,-15.44,;10.56,-14.67,;10.56,-13.12,;9.22,-15.43,;9.98,-16.76,;8.45,-16.76,;7.89,-14.66,;6.56,-15.43,;5.22,-14.66,;3.89,-15.43,;11.79,-7.6,;11.31,-6.13,;12.07,-4.8,;11.3,-3.47,;12.06,-2.13,;13.6,-2.12,;14.38,-3.47,;15.91,-3.46,;16.68,-2.13,;15.9,-.79,;14.36,-.8,;9.75,-3.48,;9,-4.82,;9.77,-6.14,)| Show InChI InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5	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
					More data for this Ligand-Target Pair				3D Structure (crystal)