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BDBM12081 6-Chloro-4-(cyclohexylsulfinyl)-3-propyl-1H-quinol-2-one::6-chloro-4-(cyclohexanesulfinyl)-3-propyl-1,2-dihydroquinolin-2-one::quinolone-based inhibitor 6

SMILES: CCCc1c(S(=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O

InChI Key: InChIKey=QRBUGQMJMFAHKS-UHFFFAOYNA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains 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 3 hits for monomerid = 12081   
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
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM12081
PNG
(6-Chloro-4-(cyclohexylsulfinyl)-3-propyl-1H-quinol...)
Show SMILES CCCc1c(S(=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.26E+3n/an/an/an/a7.822



University of Oxford



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.


J Med Chem 47: 5912-22 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (L100I)


(Human immunodeficiency virus type 1)
BDBM12081
PNG
(6-Chloro-4-(cyclohexylsulfinyl)-3-propyl-1H-quinol...)
Show SMILES CCCc1c(S(=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.38E+3n/an/an/an/a7.822



University of Oxford



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.


J Med Chem 47: 5912-22 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM12081
PNG
(6-Chloro-4-(cyclohexylsulfinyl)-3-propyl-1H-quinol...)
Show SMILES CCCc1c(S(=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 380n/an/an/an/a7.822



University of Oxford



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.


J Med Chem 47: 5912-22 (2004)

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