Structure of PDB 7lde Chain A Binding Site BS01 |
| >7lde Chain A (length=776) Species: 10090 (Mus musculus)
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ANFPNNIQIGGLFPNQQSQEHAAFRFALSQLTEPPKLLPQIDIVNISDSF
EMTYRFCSQFSKGVYAIFGFYERRTVNMLTSFCGALHVCFITPSFPVDTS
NQFVLQLRPELQEALISIIDHYKWQTFVYIYDADRGLSVLQRVLDTAAEK
NWQVTAVNILTTTEEGYRMLFQDLEKKKERLVVVDCESERLNAILGQIVK
LEKNGIGYHYILANLGFMDIDLNKFKESGANVTGFQLVNYTDTIPARIMQ
QWRTSDARDHTRVDWKRPKYTSALTYDGVKVMAEAFQSLRRQRIDISRRG
NAGDCLANPAVPWGQGIDIQRALQQVRFEGLTGNVQFNEKGRRTNYTLHV
IEMKHDGIRKIGYWNEDDKFVPATYIVTTILEDPYVMLKKNANQFEGNDR
YEGYCVELAAEIAKHVGYSYRLEIVSDGKYGARDPDTKAWNGMVGELVYG
RADVAVAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLDP
LAYEIWMCIVFAYIGVSVVLFLVSRFSNEFGIFNSLWFSLGAFMQQGCDI
SPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDLAK
QTEIAYGTLEAGSTKEFFRRSKIAVFEKMWTYMKSAEPSVFVRTTEEGMI
RVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSA
LRGPVNLAVLKLSEQGVLDKLKSKWWYDKGECGSKDSGSKDKTSALSLSN
VAGVFYILIGGLGLAMLVALIEFCYK |
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| Ligand ID | ZK1 |
| InChI | InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) |
| InChIKey | WZMQMKNCWDCCMT-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.352 | O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F | | OpenEye OEToolkits 1.7.0 | c1c(c(cc2c1NC(=O)C(=O)N2CP(=O)(O)O)N3CCOCC3)C(F)(F)F |
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| Formula | C14 H15 F3 N3 O6 P |
| Name | {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid;
[[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid |
| ChEMBL | CHEMBL19892 |
| DrugBank | DB12393 |
| ZINC | ZINC000002004553
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| PDB chain | 7lde Chain A Residue 901
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