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BDBM50050818 (6S,8R)-4-Chloro-6,8-dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one::CHEMBL304826

SMILES: C[C@@H]1Cn2c3c(cc(Cl)cc3[nH]c2=O)[C@H](C)N1CC=C(C)C

InChI Key: InChIKey=DDIGVGXTINKZHL-NEPJUHHUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50050818   
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)		BDBM50050818
PNG
((6S,8R)-4-Chloro-6,8-dimethyl-7-(3-methyl-but-2-en...)
Show SMILES C[C@@H]1Cn2c3c(cc(Cl)cc3[nH]c2=O)[C@H](C)N1CC=C(C)C |wU:14.16,1.0,(15.76,-6.79,;14.22,-6.81,;13.56,-5.44,;12.07,-5.09,;10.86,-6.04,;10.86,-7.58,;9.54,-8.36,;8.21,-7.58,;6.86,-8.37,;8.21,-6.04,;9.54,-5.27,;9.86,-3.77,;11.52,-3.66,;12.43,-2.4,;12.07,-8.55,;11.73,-10.06,;13.56,-8.21,;14.51,-9.44,;13.94,-10.86,;14.89,-12.07,;16.42,-11.84,;14.31,-13.5,)|
Show InChI InChI=1S/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1
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Article
PubMed
n/an/a 230n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair