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BioLiP

PDB CCD ID: 5Y3
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N9 O
InChI: InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
OpenEye OEToolkits 2.0.4CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
Name:~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
ChEMBL: CHEMBL3103192
ZINC: ZINC000103228961
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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