BDBM50036496 4-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL304294

SMILES: CC1N(CC=C(C)C)CCn2c3c1cc(Cl)cc3[nH]c2=S

InChI Key: InChIKey=FBRVSADCQWDOHH-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 = 50036496   

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)	BDBM50036496 (4-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...) Show SMILES CC1N(CC=C(C)C)CCn2c3c1cc(Cl)cc3[nH]c2=S |(12.06,-10.59,;12.39,-9.08,;13.88,-8.74,;14.7,-10.06,;13.94,-11.41,;14.74,-12.74,;16.27,-12.72,;13.98,-14.09,;14.6,-7.11,;13.86,-5.78,;12.35,-5.54,;11.2,-6.57,;11.2,-8.12,;9.88,-8.89,;8.54,-8.12,;7.2,-8.9,;8.54,-6.57,;9.88,-5.8,;10.2,-4.31,;11.73,-4.15,;12.52,-2.82,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-6-7-20-15-13(11(19)3)8-12(17)9-14(15)18-16(20)21/h4,8-9,11H,5-7H2,1-3H3,(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	23	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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