BioLiP

PDB

BioLiP

PDB CCD ID:

E85

Number of entries in BioLiP:

Chemical formula:

C18 H17 N7 O

InChI:

InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)

InChIKey:

OUMZUIUUJCKLOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN
CACTVS 3.385	NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1

Name:

3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

ChEMBL:

CHEMBL4176772

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).