BDBM50010215 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::CHEMBL296092::R(-) 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione::S(+) 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione

SMILES: CC1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S

InChI Key: InChIKey=RCSLUNOLLUVOOG-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50010215   

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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50010215 (4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...) Show SMILES CC1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |(12.54,-6.89,;11.15,-6.2,;9.93,-7.08,;8.43,-6.69,;7.87,-5.24,;8.57,-3.87,;10.1,-3.61,;11.25,-4.64,;12.66,-4.03,;13.9,-4.98,;15.31,-4.37,;15.5,-2.85,;16.54,-5.31,;7.73,-2.58,;6.2,-2.66,;5.35,-1.38,;5.5,-4.05,;6.34,-5.34,;5.94,-6.82,;7.24,-7.65,;7.33,-9.19,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article	n/a	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to Human immunodeficiency virus 1 reverse transcriptase				Citation and Details Article DOI: 10.1007/s00044-011-9742-x BindingDB Entry DOI: 10.7270/Q2CV4MN4
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM50010215 (4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...) Show SMILES CC1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |(12.54,-6.89,;11.15,-6.2,;9.93,-7.08,;8.43,-6.69,;7.87,-5.24,;8.57,-3.87,;10.1,-3.61,;11.25,-4.64,;12.66,-4.03,;13.9,-4.98,;15.31,-4.37,;15.5,-2.85,;16.54,-5.31,;7.73,-2.58,;6.2,-2.66,;5.35,-1.38,;5.5,-4.05,;6.34,-5.34,;5.94,-6.82,;7.24,-7.65,;7.33,-9.19,)| Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	43	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
					More data for this Ligand-Target Pair				3D Structure (crystal)