BioLiP

PDB

BioLiP

PDB CCD ID:

CL3

Number of entries in BioLiP:

Chemical formula:

C20 H17 N5 O

InChI:

InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3

InChIKey:

ALBWBHNFOJJMCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4
ACDLabs 10.04	O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc3)c4)C)C
OpenEye OEToolkits 1.5.0	CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4

Name:

N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE

ChEMBL:

CHEMBL369180

DrugBank:

DB04154

ZINC:

ZINC000012504169

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).