BioLiP

PDB

BioLiP

PDB CCD ID:

PZ2

Number of entries in BioLiP:

Chemical formula:

C20 H14 Br N5 O

InChI:

InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)

InChIKey:

YYGZQXRLQMFHDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N
ACDLabs 10.04	N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nnccc23)cc(c4)C
CACTVS 3.341	Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N

Name:

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

ChEMBL:

CHEMBL459170

DrugBank:

DB08444

ZINC:

ZINC000040864726

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).