BDBM50036868 2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl}-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one; compound with oxalic acid::CHEMBL51561

SMILES: CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1

InChI Key: InChIKey=YPAYGSNPZFENEG-UHFFFAOYSA-N

Data: 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 10 hits for monomerid = 50036868   

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
adrenergic Alpha2 (BOVINE)	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	KEGG GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair
Serotonin 2a (5-HT2a) receptor (BOVINE)	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair
DRD1 (BOVINE)	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity towards dopamine receptor D1 in calf striatum				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The compound was evaluated for its ability to displace [3H]5-HT from 5-hydroxytryptamine 1B receptor in cellular brain membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q27D2X8F
					More data for this Ligand-Target Pair
Serotonin 1B/1D receptor (Rattus norvegicus (Rat))	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor (CALF)	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (Homo sapiens (Human))	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The compound was evaluated for its ability to displace [3H]ketanserin from 5-hydroxytryptamine 2 receptor in cellular brain membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q27D2X8F
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The compound was evaluated for its ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in cellular brain membranes				Citation and Details BindingDB Entry DOI: 10.7270/Q27D2X8F
					More data for this Ligand-Target Pair
D(2) dopamine receptor (BOVINE)	BDBM50036868 (2-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl...) Show SMILES CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1 Show InChI InChI=1S/C24H30N2O5S/c1-3-13-25(18-16-20-21(30-2)10-8-11-22(20)31-17-18)14-6-7-15-26-24(27)19-9-4-5-12-23(19)32(26,28)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Binding affinity against D2 receptor in calf caudate nucleus				J Med Chem 37: 1779-93 (1994) BindingDB Entry DOI: 10.7270/Q2HH6KPQ
					More data for this Ligand-Target Pair