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BioLiP

PDB CCD ID: SAV
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N6 O3
InChI: InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKey: SQQAPOSROFWHIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
ACDLabs 10.04O(c1cc(cc(OC)c1OC)Nc2nccc(n2)Nc3ccc4c(c3)nnc4C)C
Name:N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL479079
DrugBank: DB08519
ZINC: ZINC000004617990
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)(download the PDF file).
  • 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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