BDBM27580 8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-7-one::Pyrrolobenzoxazepinone (PBO), 5

SMILES: CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1

InChI Key: InChIKey=TWHRAFICIVSMBQ-UHFFFAOYSA-N

Data: 5 KI  4 IC50

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 9 hits for monomerid = 27580   

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
HIV-1 Reverse Transcriptase (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	100	-9.93	n/a	n/a	n/a	n/a	n/a	7.5	37
Universita di Siena					Assay Description The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...				J Med Chem 52: 1224-8 (2009) Article DOI: 10.1021/jm801395v BindingDB Entry DOI: 10.7270/Q237772D
					More data for this Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (L100I) (Human immunodeficiency virus type 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	250	-9.36	n/a	n/a	n/a	n/a	n/a	7.5	37
Universita di Siena					Assay Description The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...				J Med Chem 52: 1224-8 (2009) Article DOI: 10.1021/jm801395v BindingDB Entry DOI: 10.7270/Q237772D
					More data for this Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N) (Human immunodeficiency virus type 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	300	-9.25	n/a	n/a	n/a	n/a	n/a	7.5	37
Universita di Siena					Assay Description The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...				J Med Chem 52: 1224-8 (2009) Article DOI: 10.1021/jm801395v BindingDB Entry DOI: 10.7270/Q237772D
					More data for this Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (V179D) (Human immunodeficiency virus type 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita di Siena					Assay Description The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...				J Med Chem 52: 1224-8 (2009) Article DOI: 10.1021/jm801395v BindingDB Entry DOI: 10.7270/Q237772D
					More data for this Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181I) (Human immunodeficiency virus type 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	<-7.09	n/a	n/a	n/a	n/a	n/a	7.5	37
Universita di Siena					Assay Description The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...				J Med Chem 52: 1224-8 (2009) Article DOI: 10.1021/jm801395v BindingDB Entry DOI: 10.7270/Q237772D
					More data for this Ligand-Target Pair
Reverse Transcriptase (Human immunodeficiency virus 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
2-Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase L100I mutant				Bioorg Med Chem Lett 21: 3935-8 (2011) Article DOI: 10.1016/j.bmcl.2011.05.020 BindingDB Entry DOI: 10.7270/Q2319ZQ9
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
2-Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase V179D mutant				Bioorg Med Chem Lett 21: 3935-8 (2011) Article DOI: 10.1016/j.bmcl.2011.05.020 BindingDB Entry DOI: 10.7270/Q2319ZQ9
					More data for this Ligand-Target Pair
Reverse Transcriptase (Human immunodeficiency virus 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
2-Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant				Bioorg Med Chem Lett 21: 3935-8 (2011) Article DOI: 10.1016/j.bmcl.2011.05.020 BindingDB Entry DOI: 10.7270/Q2319ZQ9
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM27580 (8-[4-(3-chlorophenoxymethyl)phenyl]-8-ethyl-9-oxa-...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(COc2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H22ClNO3/c1-2-27(20-14-12-19(13-15-20)18-31-22-8-5-7-21(28)17-22)26(30)24-10-6-16-29(24)23-9-3-4-11-25(23)32-27/h3-17H,2,18H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
2-Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type reverse transcriptase				Bioorg Med Chem Lett 21: 3935-8 (2011) Article DOI: 10.1016/j.bmcl.2011.05.020 BindingDB Entry DOI: 10.7270/Q2319ZQ9
					More data for this Ligand-Target Pair