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BioLiP

PDB CCD ID: QIG
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N6
InChI: InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
InChIKey: HNHRWNUXTCATSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
OpenEye OEToolkits 1.5.0Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5
ACDLabs 10.04n1c(cccc1c3nc2c(cccc2)c(n3)Nc4cc5c(cc4)nnc5)C
Name:N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
ChEMBL: CHEMBL537968
DrugBank: DB08450
ZINC: ZINC000039279791
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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