Structure of PDB 3br9 Chain B Binding Site BS01 |
| >3br9 Chain B (length=557)
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SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYH |
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| Ligand ID | DEY |
| InChI | InChI=1S/C23H25N5O6S2/c1-12(2)8-9-28-23(31)18(20(29)19(26-28)16-5-4-10-35-16)22-25-15-7-6-14(34-13(3)21(24)30)11-17(15)36(32,33)27-22/h4-7,10-13,29H,8-9H2,1-3H3,(H2,24,30)(H,25,27)/t13-/m1/s1 |
| InChIKey | BPHLZVCJUQBQLM-CYBMUJFWSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[CH](C)C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4 | | CACTVS 3.341 | CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[C@H](C)C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4 | | ACDLabs 10.04 | O=C(N)C(Oc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C | | OpenEye OEToolkits 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)O[C@H](C)C(=O)N | | OpenEye OEToolkits 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC(C)C(=O)N |
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| Formula | C23 H25 N5 O6 S2 |
| Name | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide;
(2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHEN-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BENZOTHIADI AZIN-7-YL}OXY)PROPANAMIDE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000029128516
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| PDB chain | 3br9 Chain B Residue 579
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| PDB | 3br9 Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. |
| Resolution | 2.3 Å |
Binding residue
(original residue number in PDB) | F193 P197 S288 N291 N316 D318 C366 L384 G410 N411 M414 Y415 Q446 Y448 G449 S556 |
Binding residue
(residue number reindexed from 1) | F188 P192 S283 N286 N311 D313 C361 L379 G405 N406 M409 Y410 Q441 Y443 G444 S551 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50=0.062uM
BindingDB: EC50=210nM,IC50=62nM |
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