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BioLiP

PDB CCD ID: SR2
Number of entries in BioLiP: 5
Chemical formula: C20 H20 Br N5 O
InChI: InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
OpenEye OEToolkits 1.5.0CN(C)CC=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
ACDLabs 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C
CACTVS 3.341CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Name:(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
ChEMBL: CHEMBL94061
DrugBank: DB08564
ZINC: ZINC000001494103
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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