SEQ2FUN

BioLiP

PDB CCD ID: IHH
Number of entries in BioLiP: 5
Chemical formula: C22 H19 N7
InChI: InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)
InChIKey: NVMCVWOODOWOLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5
ACDLabs 10.04N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5
Name:[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
DrugBank: DB07966
ZINC: ZINC000016052549
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).