BDBM50052046 5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-one::CHEMBL329653

SMILES: CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1

InChI Key: InChIKey=NDEBJOYSLDGPCZ-UHFFFAOYSA-N

Data: 6 KI  2 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 8 hits for monomerid = 50052046   

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)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Salerno Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)				J Med Chem 42: 4462-70 (1999) BindingDB Entry DOI: 10.7270/Q20R9NMJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Salerno Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I				J Med Chem 42: 4462-70 (1999) BindingDB Entry DOI: 10.7270/Q20R9NMJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Salerno Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A				J Med Chem 42: 4462-70 (1999) BindingDB Entry DOI: 10.7270/Q20R9NMJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Salerno Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N				J Med Chem 42: 4462-70 (1999) BindingDB Entry DOI: 10.7270/Q20R9NMJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Salerno Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y188L				J Med Chem 42: 4462-70 (1999) BindingDB Entry DOI: 10.7270/Q20R9NMJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Salerno Curated by ChEMBL					Assay Description In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I				J Med Chem 42: 4462-70 (1999) BindingDB Entry DOI: 10.7270/Q20R9NMJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL 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
Universitá di Siena Curated by ChEMBL					Assay Description Compound was tested for Inhibition of HIV-1 RT activity.				J Med Chem 39: 2672-80 (1996) Article DOI: 10.1021/jm950702c BindingDB Entry DOI: 10.7270/Q21R6PM4
					More data for this Ligand-Target Pair
Adenosine kinase (Homo sapiens (Human))	BDBM50052046 (5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1 Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair