BioLiP

PDB

BioLiP

PDB CCD ID:

R8E

Number of entries in BioLiP:

Chemical formula:

C20 H13 Cl2 N5 O2

InChI:

InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)

InChIKey:

KXDIHAQCVNNLIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
ACDLabs 10.04	N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1nc(ccc12)N)c3)cc(Cl)c4
OpenEye OEToolkits 1.5.0	c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl

Name:

3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile

ChEMBL:

CHEMBL489586

DrugBank:

DB08460

ZINC:

ZINC000034891728

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).