BDBM15247 7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaen-3-one::macrocyclic inhibitor 5a

SMILES: Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3

InChI Key: InChIKey=JRSWWYITYIOHOP-UHFFFAOYSA-N

Data: 1 KI  1 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 2 hits for monomerid = 15247   

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
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM15247 (7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16...) Show SMILES Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3 Show InChI InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of Chk1				J Med Chem 52: 3159-65 (2009) Article DOI: 10.1021/jm801444x BindingDB Entry DOI: 10.7270/Q2FF3TM8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM15247 (7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16...) Show SMILES Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3 Show InChI InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	7.4	22
Abbott Laboratories					Assay Description Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...				J Med Chem 50: 1514-27 (2007) Article DOI: 10.1021/jm061247v BindingDB Entry DOI: 10.7270/Q2P55KQW
					More data for this Ligand-Target Pair				3D Structure (crystal)