BioLiP

PDB

BioLiP

PDB CCD ID:

B6Z

Number of entries in BioLiP:

Chemical formula:

C22 H25 N5 O2 S

InChI:

InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)

InChIKey:

FAJIIOCNEPZQTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc(c(s3)C(=O)c4ccccc4)N
CACTVS 3.385	COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4

Name:

[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone

ChEMBL:

CHEMBL4171089

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).