BDBM50050533 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL::6-Benzyl-1-benzyloxymethyl-5-isopropyl-1H-pyrimidine-2,4-dione::6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil::CHEMBL436546::TNK-651

SMILES: CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O

InChI Key: InChIKey=KSAAUHMSLCPIEX-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50050533   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50050533 (6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...) Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	6	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50050533 (6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...) Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)				J Med Chem 50: 3416-9 (2007) Article DOI: 10.1021/jm070512p BindingDB Entry DOI: 10.7270/Q2765J3Q
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50050533 (6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...) Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	20	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
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50050533 (6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...) Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase				ACS Med Chem Lett 2: 63-67 (2011) Article DOI: 10.1021/ml1002162 BindingDB Entry DOI: 10.7270/Q2833VW8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50050533 (6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...) Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay				J Med Chem 56: 3593-608 (2013) Article DOI: 10.1021/jm400102x BindingDB Entry DOI: 10.7270/Q2N019FF
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50050533 (6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...) Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase				J Med Chem 50: 3416-9 (2007) Article DOI: 10.1021/jm070512p BindingDB Entry DOI: 10.7270/Q2765J3Q
					More data for this Ligand-Target Pair