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BDBM50050812 (6R,8R)-6,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL303015

SMILES: C[C@@H]1Cn2c3c(cccc3[nH]c2=S)[C@@H](C)N1CC=C(C)C

InChI Key: InChIKey=YTUOQDQWCBEQIZ-CHWSQXEVSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50050812   
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)		BDBM50050812
PNG
((6R,8R)-6,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8...)
Show SMILES C[C@@H]1Cn2c3c(cccc3[nH]c2=S)[C@@H](C)N1CC=C(C)C |wU:1.0,wD:13.15,(15.41,-7.33,;13.87,-7.35,;13.19,-5.97,;11.7,-5.63,;10.51,-6.59,;10.51,-8.13,;9.18,-8.9,;7.84,-8.13,;7.84,-6.59,;9.18,-5.82,;9.5,-4.3,;11.16,-4.18,;12.06,-2.92,;11.7,-9.08,;11.36,-10.6,;13.19,-8.75,;14.15,-9.97,;13.58,-11.39,;14.54,-12.61,;13.96,-14.05,;16.06,-12.4,)|
Show InChI InChI=1S/C17H23N3S/c1-11(2)8-9-19-12(3)10-20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13-/m1/s1
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Article
PubMed
n/an/a 42n/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