BioLiP

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●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB

BioLiP

PDB CCD ID:

WPH

Number of entries in BioLiP:

Chemical formula:

C31 H32 N6 O3

InChI:

InChI=1S/C31H32N6O3/c1-37(2)18-19-39-26-14-10-23(11-15-26)28-20-27-29(33-21-34-30(27)40-28)32-17-16-22-8-12-25(13-9-22)36-31(38)35-24-6-4-3-5-7-24/h3-15,20-21H,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,38)

InChIKey:

GJFJLQXYFZSVOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(C)CCOc1ccc(cc1)c2cc3c(ncnc3o2)NCCc4ccc(cc4)NC(=O)Nc5ccccc5
CACTVS 3.370	CN(C)CCOc1ccc(cc1)c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3c2
ACDLabs 12.01	O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c5ccc(OCCN(C)C)cc5

Name:

1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

ChEMBL:

CHEMBL2398657

ZINC:

ZINC000068246015

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).

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).

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