BioLiP

PDB

BioLiP

PDB CCD ID:

IP7

Number of entries in BioLiP:

Chemical formula:

C26 H23 N5 O

InChI:

InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

InChIKey:

KMBPJSHPAXOXBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
ACDLabs 10.04	n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N
OpenEye OEToolkits 1.5.0	c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4

Name:

N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

ChEMBL:

CHEMBL220428

DrugBank:

DB07994

ZINC:

ZINC000011726159

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).