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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: H90
Number of entries in BioLiP: 2
Chemical formula: C26 H18 N4 O3
InChI: InChI=1S/C26H18N4O3/c31-24(19-4-2-1-3-5-19)20-8-6-18(7-9-20)23-14-21(26(32)33)22-15-28-30(25(22)29-23)16-17-10-12-27-13-11-17/h1-15H,16H2,(H,32,33)
InChIKey: PTCVSDDJAQNAKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O
CACTVS 3.370OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5
ACDLabs 12.01O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4ccccc4)cc5
Name:6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ChEMBL: CHEMBL2324558
ZINC: ZINC000095585710

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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