BioLiP

PDB

BioLiP

PDB CCD ID:

YOV

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl N4 O

InChI:

InChI=1S/C15H19ClN4O/c1-19(2)9-8-11-4-6-12(7-5-11)18-13-10-17-20(3)15(21)14(13)16/h4-7,10,18H,8-9H2,1-3H3

InChIKey:

GMOXVZIZCRBKJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl
CACTVS 3.385	CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
ACDLabs 12.01	CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O

Name:

4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one

ChEMBL:

CHEMBL4848138

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).