BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1Y

Number of entries in BioLiP:

Chemical formula:

C27 H25 F N6 O

InChI:

InChI=1S/C27H25FN6O/c1-6-17-9-7-8-10-18(17)27(35)31-26-20-11-19(24(28)14(2)25(20)32-33-26)23-21(12-29)15(3)34(5)16(4)22(23)13-30/h7-11,23H,6H2,1-5H3,(H2,31,32,33,35)

InChIKey:

OZFFKOSQNBBYCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccccc1C(=O)Nc2n[nH]c3c(C)c(F)c(cc23)C4C(=C(C)N(C)C(=C4C#N)C)C#N
OpenEye OEToolkits 2.0.7	CCc1ccccc1C(=O)Nc2c3cc(c(c(c3[nH]n2)C)F)C4C(=C(N(C(=C4C#N)C)C)C)C#N

Name:

~{N}-[5-(3,5-dicyano-1,2,6-trimethyl-4~{H}-pyridin-4-yl)-6-fluoranyl-7-methyl-1~{H}-indazol-3-yl]-2-ethyl-benzamide

ChEMBL:

CHEMBL4580220

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).