BDBM50036564 5-Chloro-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL420367

SMILES: CC(C)=CCN1CCn2c3c(C1)c(Cl)ccc3[nH]c2=S

InChI Key: InChIKey=XUZDPIXBYLQRMJ-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 = 50036564   

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)	BDBM50036564 (5-Chloro-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...) Show SMILES CC(C)=CCN1CCn2c3c(C1)c(Cl)ccc3[nH]c2=S |(15.6,-12.75,;14.06,-12.77,;13.31,-14.11,;13.27,-11.44,;14.02,-10.09,;13.22,-8.74,;13.92,-7.12,;13.18,-5.79,;11.67,-5.54,;10.51,-6.58,;10.51,-8.13,;11.72,-9.09,;9.18,-8.9,;9.18,-10.44,;7.85,-8.13,;7.85,-6.58,;9.18,-5.81,;9.51,-4.3,;11.05,-4.16,;11.85,-2.83,)| Show InChI InChI=1S/C15H18ClN3S/c1-10(2)5-6-18-7-8-19-14-11(9-18)12(16)3-4-13(14)17-15(19)20/h3-5H,6-9H2,1-2H3,(H,17,20)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	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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