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BDBM50070539 (S)-9-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL35434

SMILES: C[C@H]1C(Cl)n2c3c(CN1CC=C(C)C)cccc3[nH]c2=S

InChI Key: InChIKey=AHYLGVOGORGWEJ-VPHXOMNUSA-N

Data: 3 IC50

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 = 50070539   
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)
BDBM50070539
PNG
((S)-9-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,...)
Show SMILES C[C@H]1C(Cl)n2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |wD:1.0,(15.35,-13.04,;14.11,-13.39,;13.57,-11.93,;14.63,-10.79,;12.02,-11.48,;10.69,-12.43,;10.69,-14,;11.82,-14.79,;13.37,-14.48,;14.08,-15.54,;15.35,-15.46,;16.05,-16.52,;15.48,-17.66,;17.32,-16.44,;9.36,-14.77,;8.01,-14.01,;8.01,-12.44,;9.36,-11.66,;9.34,-10.13,;11.74,-9.87,;12.51,-8.86,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)7-8-19-9-12-5-4-6-13-14(12)20(16(21)18-13)15(17)11(19)3/h4-7,11,15H,8-9H2,1-3H3,(H,18,21)/t11-,15?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50070539
PNG
((S)-9-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,...)
Show SMILES C[C@H]1C(Cl)n2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |wD:1.0,(15.35,-13.04,;14.11,-13.39,;13.57,-11.93,;14.63,-10.79,;12.02,-11.48,;10.69,-12.43,;10.69,-14,;11.82,-14.79,;13.37,-14.48,;14.08,-15.54,;15.35,-15.46,;16.05,-16.52,;15.48,-17.66,;17.32,-16.44,;9.36,-14.77,;8.01,-14.01,;8.01,-12.44,;9.36,-11.66,;9.34,-10.13,;11.74,-9.87,;12.51,-8.86,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)7-8-19-9-12-5-4-6-13-14(12)20(16(21)18-13)15(17)11(19)3/h4-7,11,15H,8-9H2,1-3H3,(H,18,21)/t11-,15?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 200n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50070539
PNG
((S)-9-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,...)
Show SMILES C[C@H]1C(Cl)n2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |wD:1.0,(15.35,-13.04,;14.11,-13.39,;13.57,-11.93,;14.63,-10.79,;12.02,-11.48,;10.69,-12.43,;10.69,-14,;11.82,-14.79,;13.37,-14.48,;14.08,-15.54,;15.35,-15.46,;16.05,-16.52,;15.48,-17.66,;17.32,-16.44,;9.36,-14.77,;8.01,-14.01,;8.01,-12.44,;9.36,-11.66,;9.34,-10.13,;11.74,-9.87,;12.51,-8.86,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)7-8-19-9-12-5-4-6-13-14(12)20(16(21)18-13)15(17)11(19)3/h4-7,11,15H,8-9H2,1-3H3,(H,18,21)/t11-,15?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
More data for this
Ligand-Target Pair