BioLiP

PDB

BioLiP

PDB CCD ID:

7WN

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N4 O

InChI:

InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-9-4-5-16-7-10(9)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3

InChIKey:

VZQFJJGIJFKMFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O
OpenEye OEToolkits 2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl
CACTVS 3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2

Name:

4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one

ChEMBL:

CHEMBL4848082

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).