BioLiP

PDB

BioLiP

PDB CCD ID:

52P

Number of entries in BioLiP:

Chemical formula:

C19 H9 Cl2 F2 N3 O S

InChI:

InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

InChIKey:

VEPKQEUBKLEPRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
ACDLabs 10.04	Fc4ccc(SC1=NN2C(C=C1)=C(C(=O)N=C2)c3c(Cl)cccc3Cl)c(F)c4
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl

Name:

5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

ChEMBL:

CHEMBL119385

DrugBank:

DB07138

ZINC:

ZINC000013493055

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).