BDBM2337 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione::CHEMBL35033::Coactinon::Emivirine::Emivirine (EMV)::HEPT deriv.::I-EBU::MKC-442

SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O

InChI Key InChIKey=MLILORUFDVLTSP-UHFFFAOYSA-N

Data  10 IC50  4 EC50  1 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 2337   

TargetGag-Pol polyprotein [588-1027]/[588-1147](Human immunodeficiency virus type 1)
Sapienza University of Rome

LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 40nMpH: 7.8 T: 2°CAssay Description:The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [588-1027]/[588-1147](Human immunodeficiency virus type 1)
Sapienza University of Rome

LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 40nMAssay Description:The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [588-1027]/[588-1147](Human immunodeficiency virus type 1)
Sapienza University of Rome

LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 40nMpH: 7.8 T: 2°CAssay Description:The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.More data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 800nMAssay Description:Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)More data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 800nMAssay Description:Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay systemMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataEC50:  20nMAssay Description:Effective concentration required against L100I mutant HIV-1 reverse transcriptaseMore data for this Ligand-Target Pair
TargetReverse transcriptase(Human immunodeficiency virus 1)
Peking University

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 150nMAssay Description:Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hrMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataEC50:  4.20nMAssay Description:Inhibitory concentration against HIV-1 reverse transcriptaseMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataEC50:  4nMAssay Description:Inhibition of HIV-1 reverse transcriptase at 37 degree centigradeMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 800nMAssay Description:Inhibition of purified recombinant HIV-1 reverse transcriptaseMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 40nMAssay Description:Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activityMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataEC50:  2nMAssay Description:Effective concentration required against wild type HIV-1 reverse transcriptaseMore data for this Ligand-Target Pair
TargetReverse transcriptase(Human immunodeficiency virus 1)
Peking University

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 150nMAssay Description:Inhibition of HIV1 reverse transcriptase by ELISAMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Institute

Curated by ChEMBL
LigandPNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Affinity DataIC50: 8nMAssay Description:Inhibitory activity of the compound against HIV-1 reverse transcriptaseMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 2337   

CellReverse transcriptase (HIV-1 RT)(1-350)(Human immunodeficiency virus type 1)
Chulalongkorn University

SyringePNGBDBM2337(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
ITC DataΔG°: -34.6kcal/mole −TΔS°: 4.83kcal/mole ΔH°: -54.9kcal/mole
T: 25.00°C