BDBM420411 US10479784, Compound I-81::US10961232, Compound I-81

SMILES: Nc1ncc(nc1C(=O)Nc1ccccc1)-c1ccc(cc1)C(=O)N1CCN(CCC#N)CC1

InChI Key: InChIKey=RNXCQXOUUAUXHV-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 420411   

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 ATR (Homo sapiens (Human))	BDBM420411 (US10479784, Compound I-81 | US10961232, Compound I...) Show SMILES Nc1ncc(nc1C(=O)Nc1ccccc1)-c1ccc(cc1)C(=O)N1CCN(CCC#N)CC1 Show InChI InChI=1S/C25H25N7O2/c26-11-4-12-31-13-15-32(16-14-31)25(34)19-9-7-18(8-10-19)21-17-28-23(27)22(30-21)24(33)29-20-5-2-1-3-6-20/h1-3,5-10,17H,4,12-16H2,(H2,27,28)(H,29,33)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VERTEX PHARMACEUTICALS INCORPORATED US Patent					Assay Description Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...				US Patent US10961232 (2021)
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM420411 (US10479784, Compound I-81 | US10961232, Compound I...) Show SMILES Nc1ncc(nc1C(=O)Nc1ccccc1)-c1ccc(cc1)C(=O)N1CCN(CCC#N)CC1 Show InChI InChI=1S/C25H25N7O2/c26-11-4-12-31-13-15-32(16-14-31)25(34)19-9-7-18(8-10-19)21-17-28-23(27)22(30-21)24(33)29-20-5-2-1-3-6-20/h1-3,5-10,17H,4,12-16H2,(H2,27,28)(H,29,33)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VERTEX PHARMACEUTICALS INCORPORATED US Patent					Assay Description Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...				US Patent US10479784 (2019) BindingDB Entry DOI: 10.7270/Q2GF0WVD
					More data for this Ligand-Target Pair