BioLiP

PDB

BioLiP

PDB CCD ID:

WF8

Number of entries in BioLiP:

Chemical formula:

C15 H16 N6 O

InChI:

InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)

InChIKey:

VZIFGHQBDGDZHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
OpenEye OEToolkits 1.9.2	CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3
ACDLabs 12.01	O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccccc3

Name:

5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone

ChEMBL:

CHEMBL3110304

ZINC:

ZINC000095921013

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).