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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)
LigandTarget/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
pHTemp
°C
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171971
PNG
(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)
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n/an/an/an/a 15n/an/an/an/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
PNG
(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)
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n/an/an/an/a 1.60n/an/an/an/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
PNG
(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)
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n/an/a 221n/an/an/an/a7.8n/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
PNG
(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)
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n/an/a 17n/an/an/an/a7.8n/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 3A


(Homo sapiens (Human))
BDBM50171971
PNG
(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)
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n/an/a 2.40E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a>3.00E+4n/an/an/an/an/an/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 (2D6)


(Homo sapiens (Human))
BDBM50171971
PNG
(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)
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n/an/a>3.00E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a 1.00E+4n/an/an/an/an/an/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
PNG
(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)
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n/an/a 2.00E+3n/an/an/an/an/an/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 3A


(Homo sapiens (Human))
BDBM50171971
PNG
(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)
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n/an/a>3.00E+4n/an/an/an/an/an/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