BDBM50036529 5-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL66155

SMILES: CC1N(CC=C(C)C)CCn2c3c1c(Cl)ccc3[nH]c2=S

InChI Key: InChIKey=WBUFQHQZQDTYOS-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 = 50036529   

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)	BDBM50036529 (5-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...) Show SMILES CC1N(CC=C(C)C)CCn2c3c1c(Cl)ccc3[nH]c2=S |(11.38,-10.62,;11.72,-9.11,;13.22,-8.76,;14.17,-9.99,;13.6,-11.42,;14.55,-12.63,;16.09,-12.41,;13.97,-14.06,;13.88,-7.36,;13.22,-5.99,;11.72,-5.63,;10.51,-6.59,;10.51,-8.15,;9.18,-8.92,;9.18,-10.46,;7.85,-8.15,;7.85,-6.59,;9.18,-5.82,;9.51,-4.32,;11.17,-4.2,;12.08,-2.94,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	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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