BioLiP

PDB

BioLiP

PDB CCD ID:

6U2

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O2 S

InChI:

InChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33)

InChIKey:

KWQRIWDMNAKJAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CN1CCN(CC1)CCCOc2cccc(c2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5
CACTVS 3.385	CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1

Name:

2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide

ChEMBL:

CHEMBL4248525

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).