BioLiP

PDB

BioLiP

PDB CCD ID:

VX2

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N5

InChI:

InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)

InChIKey:

XYYDXQCAYXOGQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4
ACDLabs 10.04	FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3CCCCC3)c4
CACTVS 3.341	FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23

Name:

N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine

ChEMBL:

CHEMBL494360

DrugBank:

DB08708

ZINC:

ZINC000016052733

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).