BDBM50225361 ETISULERGINE::Etisulergine

SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC

InChI Key: InChIKey=YHEIHLVIKSTGJE-YXJHDRRASA-N

Data: 12 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 12 hits for monomerid = 50225361   

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
Tissue inhibitor of metalloproteinases-3 (Rattus norvegicus)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Dihydrofolate reductase of rat liver				J Med Chem 28: 367-75 (1985) BindingDB Entry DOI: 10.7270/Q22V2J98
					More data for this Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)				J Med Chem 28: 367-75 (1985) BindingDB Entry DOI: 10.7270/Q22V2J98
					More data for this Ligand-Target Pair
Dopamine receptor (BOVINE)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)				J Med Chem 28: 367-75 (1985) BindingDB Entry DOI: 10.7270/Q22V2J98
					More data for this Ligand-Target Pair
Dopamine receptor (BOVINE)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Noncompetitive Inhibitory activity against rat striatal synaptosomal DHPR enzyme				J Med Chem 28: 367-75 (1985) BindingDB Entry DOI: 10.7270/Q22V2J98
					More data for this Ligand-Target Pair
Adrenergic receptor alpha-2 (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against alpha-2 adrenergic receptor from rat brain minus cerebellum using [3H]clonidine as radioligand				J Med Chem 28: 367-75 (1985) BindingDB Entry DOI: 10.7270/Q22V2J98
					More data for this Ligand-Target Pair
Dopamine receptor (BOVINE)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity was evaluated against,[3H]dopamine (DA),calf caudate dopamine receptor				J Med Chem 28: 1540-2 (1985) BindingDB Entry DOI: 10.7270/Q27M0B5C
					More data for this Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity was evaluated against,[3H]WB 4101 whole rat brain alpha 1-adrenoceptor				J Med Chem 28: 1540-2 (1985) BindingDB Entry DOI: 10.7270/Q27M0B5C
					More data for this Ligand-Target Pair
Adrenergic receptor alpha-2 (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity was evaluated against,[3H]clonidine (Clon) rat brain minus cerebellum Alpha-2 adrenergic receptor				J Med Chem 28: 1540-2 (1985) BindingDB Entry DOI: 10.7270/Q27M0B5C
					More data for this Ligand-Target Pair
Dopamine receptor (BOVINE)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity was evaluated against,[3H]spiperone calf caudate (SPC) dopamine receptor				J Med Chem 28: 1540-2 (1985) BindingDB Entry DOI: 10.7270/Q27M0B5C
					More data for this Ligand-Target Pair
Tissue inhibitor of metalloproteinases-3 (Rattus norvegicus)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity was evaluated against,[3H]spiperone rat frontal cortex (SPFC) serotonin receptor				J Med Chem 28: 1540-2 (1985) BindingDB Entry DOI: 10.7270/Q27M0B5C
					More data for this Ligand-Target Pair
Tissue inhibitor of metalloproteinases-3 (Rattus norvegicus)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity was evaluated against,[3H]serotonin (5-HT) whole rat brain serotonin receptor				J Med Chem 28: 1540-2 (1985) BindingDB Entry DOI: 10.7270/Q27M0B5C
					More data for this Ligand-Target Pair
Tissue inhibitor of metalloproteinases-3 (Rattus norvegicus)	BDBM50225361 (ETISULERGINE | Etisulergine) Show SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(CC)CC Show InChI InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against serotonin receptor from rat frontal cortex using [3H]spiperone as radioligand				J Med Chem 28: 367-75 (1985) BindingDB Entry DOI: 10.7270/Q22V2J98
					More data for this Ligand-Target Pair