BioLiP

PDB

BioLiP

PDB CCD ID:

PZL

Number of entries in BioLiP:

Chemical formula:

C19 H10 Br Cl F N5 O

InChI:

InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)

InChIKey:

OHQMEDBYNUAVNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N
ACDLabs 10.04	N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3nnc2nnccc23)cc(Cl)c4
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br

Name:

3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile

ChEMBL:

CHEMBL456649

DrugBank:

DB08446

ZINC:

ZINC000033360191

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).