BioLiP

PDB

BioLiP

PDB CCD ID:

AXU

Number of entries in BioLiP:

Chemical formula:

C21 H17 N5 O2

InChI:

InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)

InChIKey:

PTWNXRVSEAJTJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C

Name:

4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one

ChEMBL:

CHEMBL4586512

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).