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BDBM2955 GW420867X::HBY1293::propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

SMILES: CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O

InChI Key: InChIKey=KELNNWMENBUHNS-LDGXTIHJNA-N

Data: 2 IC50

PDB links: 4 PDB IDs match this monomer. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 2 hits for monomerid = 2955   
Target
(Institution)
LigandTarget
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
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2955
PNG
(GW420867X | HBY1293 | propan-2-yl (2S)-2-ethyl-7-f...)
Show SMILES CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O |r|
Show InChI InChI=1/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/s2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 45n/an/an/an/an/an/a



Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos, Farmanguinhos - Fiocruz, Departamento de Síntese de Fármacos, Manguinhos, 21041-250, Rio de Janeiro, RJ, Brazil.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


Eur J Med Chem 108: 455-65 (2016)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2955
PNG
(GW420867X | HBY1293 | propan-2-yl (2S)-2-ethyl-7-f...)
Show SMILES CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O |r|
Show InChI InChI=1/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/s2
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/a 179n/an/an/an/a8.237



DuPont Pharmaceuticals Company



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem Lett 10: 1729-31 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)