SEQ2FUN

BioLiP

PDB CCD ID: APJ
Number of entries in BioLiP: 28
Chemical formula: C17 H16 N8
InChI: InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
InChIKey: WJNBSTLIALIIEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n2c1cc(ccc1nc2)Nc5nc(Nc3cc(nn3)C4CC4)ccn5
CACTVS 3.341C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]cnc5c4)n3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[nH]4)C5CC5)nc[nH]2
Name:N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL1231018
DrugBank: DB07382
ZINC: ZINC000040163635
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).