BioLiP

PDB

BioLiP

PDB CCD ID:

2K5

Number of entries in BioLiP:

Chemical formula:

C22 H25 N7 O3

InChI:

InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)

InChIKey:

AQHXGQTWGFVXTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n3)c2)cc(OC)c1
OpenEye OEToolkits 1.7.6	Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4cc(cc(c4)OC)OC
ACDLabs 12.01	O(c1cc(cc(OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C)C

Name:

N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL2088096

ZINC:

ZINC000084731785

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).