BioLiP

PDB

BioLiP

PDB CCD ID:

B4E

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O2

InChI:

InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)

InChIKey:

KTSDBMVHAKWDRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cn2c3c(cn2)-c4cc(cc(c4)Cl)OCCOCCNc1n3
CACTVS 3.385	Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3

Name:

cyclical inhibitor OD36

ChEMBL:

CHEMBL4531690

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).