BioLiP

PDB

BioLiP

PDB CCD ID:

XWA

Number of entries in BioLiP:

Chemical formula:

C32 H37 N7 O3

InChI:

InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)

InChIKey:

UYUHRKLITDJEHB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
OpenEye OEToolkits 2.0.7	Cc1cccc(c1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)C)C

Name:

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea

ChEMBL:

CHEMBL4553284

ZINC:

ZINC000147474927

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).