BioLiP

PDB

BioLiP

PDB CCD ID:

I5B

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O2

InChI:

InChI=1S/C19H21N5O2/c1-23-7-9-24(10-8-23)19(25)18-15-12-17(26-2)14(11-16(15)21-22-18)13-3-5-20-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)

InChIKey:

IOMWELPPYPWWGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=O)c2c3cc(c(cc3[nH]n2)c4ccncc4)OC
CACTVS 3.385	COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3)cc1c4ccncc4

Name:

(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone

ChEMBL:

CHEMBL5081397

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).