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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 reverse transcriptase' and Ligand = 'BDBM50171980'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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)
BDBM50171980
PNG
(3-Ethyl-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3CC)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 19n/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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171980
PNG
(3-Ethyl-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3CC)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 430n/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)
BDBM50171980
PNG
(3-Ethyl-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3CC)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 24n/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)
BDBM50171980
PNG
(3-Ethyl-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3CC)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 2.20n/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