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BioLiP

PDB CCD ID: BMI
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N7 O
InChI: InChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)
InChIKey: GLTRPHMPCVLOJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(cc2nc([nH]c12)C3=C(NCc4ccccn4)C=CNC3=O)n5ccnc5
ACDLabs 10.04O=C2NC=CC(NCc1ncccc1)=C2c5nc3c(c(cc(c3)n4ccnc4)C)n5
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1[nH]c(n2)C3=C(C=CNC3=O)NCc4ccccn4)n5ccnc5
Name:3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
ChEMBL: CHEMBL397666
DrugBank: DB07474
ZINC: ZINC000016052301
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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