BioLiP

PDB

BioLiP

PDB CCD ID:

KSE

Number of entries in BioLiP:

Chemical formula:

C20 H27 N7 O3

InChI:

InChI=1S/C20H27N7O3/c1-11-6-15(23-10-20(2,3)22)27-19(24-11)16(17(21)28)18(26-27)25-12-7-13(29-4)9-14(8-12)30-5/h6-9,23H,10,22H2,1-5H3,(H2,21,28)(H,25,26)

InChIKey:

BMQFLKKGNQVSNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
OpenEye OEToolkits 1.7.0	Cc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)NCC(C)(C)N

Name:

7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

ChEMBL:

CHEMBL260114

ZINC:

ZINC000029063390

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).