BioLiP

PDB

BioLiP

PDB CCD ID:

O2Q

Number of entries in BioLiP:

Chemical formula:

C14 H13 F2 N5

InChI:

InChI=1S/C14H13F2N5/c1-9-17-18-13-5-6-14(19-21(9)13)20(2)8-10-3-4-11(15)12(16)7-10/h3-7H,8H2,1-2H3

InChIKey:

IMVNQFXQGOBNKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2
OpenEye OEToolkits 2.0.7	Cc1nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F

Name:

~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

ChEMBL:

CHEMBL4096426

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).