SEQ2FUN

BioLiP

PDB CCD ID: 10Z
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N5 O
InChI: InChI=1S/C23H23N5O/c1-29-13-12-25-15-17-2-5-21(6-3-17)27-23-26-16-20-14-19(4-7-22(20)28-23)18-8-10-24-11-9-18/h2-11,14,16,25H,12-13,15H2,1H3,(H,26,27,28)
InChIKey: UKKAXPVDQSQDFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
ACDLabs 12.01n3c1c(cc(cc1)c2ccncc2)cnc3Nc4ccc(cc4)CNCCOC
OpenEye OEToolkits 1.7.6COCCNCc1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
Name:N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
ChEMBL: CHEMBL2335881
ZINC: ZINC000095590529
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).