BioLiP

PDB

BioLiP

PDB CCD ID:

KCL

Number of entries in BioLiP:

Chemical formula:

C16 H16 N6

InChI:

InChI=1S/C16H16N6/c1-11-19-20-16-7-6-15(21-22(11)16)17-9-8-12-10-18-14-5-3-2-4-13(12)14/h2-7,10,18H,8-9H2,1H3,(H,17,21)

InChIKey:

BINRVQZAEZOQTG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1nc(cc2)NCCc3c[nH]c4c3cccc4
CACTVS 3.385	Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12

Name:

~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

ZINC:

ZINC000020731614

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).