BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6J

Number of entries in BioLiP:

Chemical formula:

C25 H27 N5 O2

InChI:

InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1

InChIKey:

QNFGQQDKBYVNAS-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C)c4ccccc4)C5CCOCC5
CACTVS 3.385	C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
CACTVS 3.385	C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7	CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5

Name:

2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one;
BRD4 Inhibitor-10

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).