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BioLiP

PDB CCD ID: 38O
Number of entries in BioLiP: 14
Chemical formula: C21 H21 F N6 O
InChI: InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)NC4=O)N
CACTVS 3.385CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O
ACDLabs 12.01Fc1cccc2c1C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n4
Name:4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one;
Dovitinib
ChEMBL: CHEMBL522892
DrugBank: DB05928
ZINC: ZINC000003816310
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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