SEQ2FUN

BioLiP

PDB CCD ID: 6XT
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N6 O
InChI: InChI=1S/C18H20N6O/c1-11-3-4-14(9-15(11)20-12(2)25)21-16-10-18(22-13-5-6-13)24-17(23-16)7-8-19-24/h3-4,7-10,13,22H,5-6H2,1-2H3,(H,20,25)(H,21,23)
InChIKey: MEKMMPQBLUKUBS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C
OpenEye OEToolkits 2.0.5Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)ccn3)NC4CC4
Name:~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
ChEMBL: CHEMBL2409185
ZINC: ZINC000096921693
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).