BDBM50036506 4-Chloro-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL69674

SMILES: CC(C)=CCN1CCn2c3c(C1)cc(Cl)cc3[nH]c2=S

InChI Key: InChIKey=WWDDVHKGODLBDC-UHFFFAOYSA-N

Data: 1 IC50

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50036506   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50036506 (4-Chloro-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...) Show SMILES CC(C)=CCN1CCn2c3c(C1)cc(Cl)cc3[nH]c2=S |(16.27,-12.71,;14.74,-12.73,;13.98,-14.07,;13.94,-11.41,;14.7,-10.06,;13.88,-8.71,;14.6,-7.1,;13.86,-5.77,;12.35,-5.52,;11.2,-6.56,;11.2,-8.11,;12.39,-9.06,;9.88,-8.88,;8.54,-8.11,;7.2,-8.89,;8.54,-6.56,;9.88,-5.8,;10.2,-4.29,;11.73,-4.14,;12.52,-2.82,)| Show InChI InChI=1S/C15H18ClN3S/c1-10(2)3-4-18-5-6-19-14-11(9-18)7-12(16)8-13(14)17-15(19)20/h3,7-8H,4-6,9H2,1-2H3,(H,17,20)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/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
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