BDBM50171971 4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-2-yl)-ethoxy]-3-methyl-benzoic acid::CHEMBL192530

SMILES: CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12

InChI Key: InChIKey=CSOUXLJIXTUXNU-UHFFFAOYSA-N

Data: 8 IC50  2 EC50

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 10 hits for monomerid = 50171971   

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)	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Effective concentration of the compound towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	221	n/a	n/a	n/a	n/a	7.8	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP...				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	7.8	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration (1.5 mM) against human CYP450 3A4 dissolved in acetonitrile/methanol using 7-Benzyloxy-4-(trifluoromethyl)coumarin (BFC) as ...				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration (1.5 mM) against human CYP450 1A2 dissolved in acetonitrile/methanol				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration (1.5 mM) against human CYP450 2D6 dissolved in acetonitrile/methanol				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration (1.5 mM) against human CYP450 2C9 dissolved in acetonitrile/methanol				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration (1.5 mM) against human CYP450 2C19 dissolved in acetonitrile/methanol				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50171971 (4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...) Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12 Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration (1.5 mM) against human CYP450 3A4 dissolved in acetonitrile/methanol using 7-Benzyloxy-quinoline (BQ) as fluorogenic substra...				J Med Chem 48: 5580-8 (2005) Article DOI: 10.1021/jm050255t BindingDB Entry DOI: 10.7270/Q29K49RC
					More data for this Ligand-Target Pair