BDBM50236796 CHEMBL4093756

SMILES: [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC

InChI Key: InChIKey=FSDAUVLAUAMZLQ-RUZZFIIFSA-N

Data: 3 KI  4 IC50  7 EC50

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 = 50236796   

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
Transmembrane domain-containing protein TMIGD3 (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibit of purified bovine Farnesyl protein transferase.				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	107	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>8.40E+6	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Enhancing of [3H]mazindol binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	267	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Dopamine transporter (MOUSE)	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of mouse DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	34	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Enhancing of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addit...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	490	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand additi...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by m...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of recombinant human SERT expressed in HEK293 cell membranes assessed as reduction in [3H]5-HT uptake incubated for 22 mins by micro beta ...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair
Dopamine transporter (MOUSE)	BDBM50236796 (CHEMBL4093756) Show SMILES [H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r| Show InChI InChI=1S/C21H20ClN5O4S/c1-3-31-20(30)21-8-11(21)15(16(28)17(21)29)27-9-24-14-18(23-2)25-13(26-19(14)27)7-5-10-4-6-12(22)32-10/h4,6,9,11,15-17,28-29H,3,8H2,1-2H3,(H,23,25,26)/t11-,15-,16+,17+,21+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Enhancing of [125I]RTI-55 binding to mouse DAT expressed in HEK293 cells preincubated for 10 mins followed by radioligand addition measured after 90 ...				J Med Chem 60: 3109-3123 (2017) Article DOI: 10.1021/acs.jmedchem.7b00141 BindingDB Entry DOI: 10.7270/Q2Z60RBZ
					More data for this Ligand-Target Pair