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BioLiP

PDB CCD ID: QKQ
Number of entries in BioLiP: 12
Chemical formula: C22 H21 N5 O2
InChI: InChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)
InChIKey: HZXZTAAZILWOMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4
Name:~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
ChEMBL: CHEMBL525112
ZINC: ZINC000001739875
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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