BindingDB PrimarySearch

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. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 2337
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
HIV-1 Reverse Transcriptase (Human immunodeficiency virus type 1)	BDBM2337 (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	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 44: 2544-54 (2001) Article DOI: 10.1021/jm010853h BindingDB Entry DOI: 10.7270/Q2CN724V
Universita degli Studi di Roma La Sapienza					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Reverse Transcriptase (Human immunodeficiency virus type 1)	BDBM2337 (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	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 42: 619-27 (1999) Article DOI: 10.1021/jm980260f BindingDB Entry DOI: 10.7270/Q2445JPQ
Universita degli Studi di Roma La Sapienza					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Reverse Transcriptase (Human immunodeficiency virus type 1)	BDBM2337 (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	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.8	37
Universita degli Studi di Roma La Sapienza					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 47: 928-34 (2004) Article DOI: 10.1021/jm0309856 BindingDB Entry DOI: 10.7270/Q26W988R
Universita degli Studi di Roma La Sapienza					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)				Bioorg Med Chem Lett 9: 2721-6 (1999) BindingDB Entry DOI: 10.7270/Q2D50M49
Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system				Bioorg Med Chem Lett 9: 3411-6 (2000) BindingDB Entry DOI: 10.7270/Q2SX6CD8
Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Effective concentration required against L100I mutant HIV-1 reverse transcriptase				Bioorg Med Chem Lett 11: 2799-802 (2001) BindingDB Entry DOI: 10.7270/Q2J103P4
Yale University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr				J Med Chem 55: 2242-50 (2012) Article DOI: 10.1021/jm201506e BindingDB Entry DOI: 10.7270/Q22N554J
Peking University Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	4.20	n/a	n/a	n/a	n/a
Université d'Orléans Curated by ChEMBL					Assay Description Inhibitory concentration against HIV-1 reverse transcriptase				J Med Chem 40: 4257-64 (1998) Article DOI: 10.1021/jm970110p BindingDB Entry DOI: 10.7270/Q2WS8SC3
Université d'Orléans Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade				J Med Chem 44: 145-54 (2001) BindingDB Entry DOI: 10.7270/Q2VX0FRX
Yale University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Inhibition of purified recombinant HIV-1 reverse transcriptase				Bioorg Med Chem Lett 9: 1593-8 (1999) BindingDB Entry DOI: 10.7270/Q27H1K3Q
Institute Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Roma La Sapienza					Assay Description Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity				J Med Chem 47: 928-34 (2004) Article DOI: 10.1021/jm0309856 BindingDB Entry DOI: 10.7270/Q26W988R
Universita degli Studi di Roma La Sapienza					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Effective concentration required against wild type HIV-1 reverse transcriptase				Bioorg Med Chem Lett 11: 2799-802 (2001) BindingDB Entry DOI: 10.7270/Q2J103P4
Yale University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase by ELISA				Bioorg Med Chem 18: 3231-7 (2010) Article DOI: 10.1016/j.bmc.2010.03.025 BindingDB Entry DOI: 10.7270/Q2057JQ1
Peking University Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM2337 (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	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Oxford Curated by ChEMBL					Assay Description Inhibitory activity of the compound against HIV-1 reverse transcriptase				J Med Chem 39: 1589-600 (1996) Article DOI: 10.1021/jm960056x BindingDB Entry DOI: 10.7270/Q23X85QC
Oxford Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 2337
Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Reverse transcriptase (HIV-1 RT)(1-350) (Human immunodeficiency virus type 1)	BDBM2337 (6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)	GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB		-34.6	4.83	-54.9	n/a	n/a	25
Chulalongkorn University		GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB		J Enzyme Inhib Med Chem 26: 29-36 (2011)