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BioLiP

PDB CCD ID: ICQ
Number of entries in BioLiP: 1
Chemical formula: C26 H24 N6 O2
InChI: InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5
CACTVS 3.385CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
Name:2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide
ChEMBL: CHEMBL2005186
DrugBank: DB16703
ZINC: ZINC000063298464
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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