BioLiP

PDB

BioLiP

PDB CCD ID:

P2L

Number of entries in BioLiP:

Chemical formula:

C11 H17 Cl N4 O

InChI:

InChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3/t8-/m1/s1

InChIKey:

LEPPHANDICKARV-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC[CH](C1)NC2=C(Cl)C(=O)N(C)N=C2
CACTVS 3.385	CN1CCC[C@H](C1)NC2=C(Cl)C(=O)N(C)N=C2
OpenEye OEToolkits 2.0.6	CN1CCCC(C1)NC2=C(C(=O)N(N=C2)C)Cl
OpenEye OEToolkits 2.0.6	CN1CCC[C@H](C1)NC2=C(C(=O)N(N=C2)C)Cl

Name:

4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one

ChEMBL:

CHEMBL4072538

ZINC:

ZINC000134330948

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).