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Target
Gag-Pol polyprotein
Ligand
BDBM126676
Substrate
n/a
Meas. Tech.
Alphascreen Assay
pH
7.4±n/a
Temperature
277.15±n/a K
IC50
55.4±n/a nM
Citation
 Bardiot, D; Chaltin, P; Christ, F; Debyser, Z; De Maeyer, M; Marchand, A; Marchand, D; Voet, A Thieno [2, 3-B] pyridine derivatives as viral replication inhibitors US Patent  US8785638 Publication Date 7/22/2014 
Target
Name:
Gag-Pol polyprotein
Synonyms:
Gag-Pol polyprotein | POL_HV1BR | Protease | gag-pol
Type:
Protein
Mol. Mass.:
163312.58
Organism:
Human immunodeficiency virus type 1 (HIV-1)
Description:
P03367
Residue:
1447
Sequence:
MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQILGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAADTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHIARNCRAPRKKGCWKCGKEGHQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGRDNNSLSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARTRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAASRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIHLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM126676
Synonyms:
US8785638, 161
Type:
Small organic molecule
Emp. Form.:
C24H30N2O3S
Mol. Mass.:
426.572
SMILES:
[NH4+].CCCC(C([O-])=O)c1c(C)nc2sc3CCCCc3c2c1-c1ccc(C)cc1O |(6.21,-1.54,;3.65,2.31,;3.65,.77,;2.32,,;2.32,-1.54,;3.65,-2.31,;4.98,-1.54,;3.65,-3.85,;.98,-2.31,;.98,-3.85,;2.32,-4.62,;-.35,-4.62,;-1.68,-3.85,;-3.15,-4.33,;-4.05,-3.08,;-5.59,-2.92,;-6.21,-1.51,;-5.31,-.27,;-3.77,-.43,;-3.15,-1.83,;-1.68,-2.31,;-.35,-1.54,;-.35,,;.98,.77,;.98,2.31,;-.35,3.08,;-.35,4.62,;-1.68,2.31,;-1.68,.77,;-3.02,,)|
Structure:
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