BDBM50236754 CHEMBL4082473

SMILES: O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br

InChI Key: InChIKey=GWCYPEHWIZXYFZ-UHFFFAOYSA-N

Data: 4 KI  10 IC50

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 14 hits for monomerid = 50236754   

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
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Effective concentration required for partial agonistic activity at Metabotropic glutamate receptor 2; Partial agonist				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	616	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Displacement of [3H] 7-OH DPAT from recombinant rat dopamine D3 receptor expressed in CHO cells after 60 mins				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	619	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Displacement of [3H] MK-912 from human adrenergic alpha 2A receptor expressed in HT29 cells after 60 mins				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 2				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50236754 (CHEMBL4082473) Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Suven Life Sciences Ltd Curated by ChEMBL					Assay Description Agonist activity in rat at mGlu2 receptor expressed in HEK293 cells				J Med Chem 60: 1843-1859 (2017) Article DOI: 10.1021/acs.jmedchem.6b01662 BindingDB Entry DOI: 10.7270/Q27S7R1X
					More data for this Ligand-Target Pair