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BioLiP

PDB CCD ID: 01P
Number of entries in BioLiP: 4
Chemical formula: C24 H24 N6 O2
InChI: InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)
InChIKey: LNEPMZDEABTAPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
OpenEye OEToolkits 1.7.0COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4
CACTVS 3.370COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
Name:N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL1738698
ZINC: ZINC000066156652
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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