SEQ2FUN

BioLiP

PDB CCD ID: SCQ
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Br N5
InChI: InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
InChIKey: IBUPHWYGVDAASU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1cnn2c1cc(cc2NCc3cncnc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br
CACTVS 3.341Brc1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4
Name:3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
DrugBank: DB08536
ZINC: ZINC000024930139
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).