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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: QLZ
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N4 O2
InChI: InChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22)
InChIKey: VSWSZIRWLYCVMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
CACTVS 3.370CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
ACDLabs 12.01n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CCC
Name:5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine
ChEMBL: CHEMBL485962
ZINC: ZINC000045484447

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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