BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLM

Number of entries in BioLiP:

Chemical formula:

C24 H32 N6 O3

InChI:

InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1

InChIKey:

JLCCNYVTIWRPIZ-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@@H](CN3CCc4ccccc4C3)O
ACDLabs 14.52	CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NCC(O)CN1Cc2ccccc2CC1
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NCC(CN3CCc4ccccc4C3)O
CACTVS 3.385	CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[CH](O)CN3CCc4ccccc4C3
CACTVS 3.385	CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@H](O)CN3CCc4ccccc4C3

Name:

pemrametostat;
GSK3326595;
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

ChEMBL:

CHEMBL4466233

DrugBank:

DB19170

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).