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BioLiP

PDB CCD ID: EOR
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N6 O2 S
InChI: InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
InChIKey: RVJIQAYFTOPTKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N
CACTVS 3.385CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
Name:2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
ChEMBL: CHEMBL2419346
ZINC: ZINC000072315658
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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