BioLiP

PDB

BioLiP

PDB CCD ID:

IM9

Number of entries in BioLiP:

Chemical formula:

C23 H29 N7 O2

InChI:

InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

InChIKey:

PVTKDXZNSUHUMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2
OpenEye OEToolkits 1.5.0	Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO
ACDLabs 10.04	O=C(N4CCN(c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4)CO

Name:

2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

ChEMBL:

CHEMBL477786

DrugBank:

DB07982

ZINC:

ZINC000038994180

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).