BDBM50061642 (S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]dioxin-6-ol; oxalic acid::CHEMBL300571::CHEMBL423890

SMILES: Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1

InChI Key: InChIKey=DYWYWIOQKKRAST-AWEZNQCLSA-N

Data: 14 KI

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 = 50061642   

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
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Agonistic activity towards dopamine D2 receptor using radioligand [3H]-quinpirole in rat striatal membranes				Bioorg Med Chem Lett 8: 295-300 (1999) BindingDB Entry DOI: 10.7270/Q28W3CG1
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 h...				J Med Chem 40: 4235-56 (1998) Article DOI: 10.1021/jm9703653 BindingDB Entry DOI: 10.7270/Q2KP82TD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes				J Med Chem 42: 2007-20 (1999) Article DOI: 10.1021/jm990023s BindingDB Entry DOI: 10.7270/Q25D8R1W
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human Dopamine receptor D3 (hD3) using [3H]spiperone radioligand.				J Med Chem 40: 4235-56 (1998) Article DOI: 10.1021/jm9703653 BindingDB Entry DOI: 10.7270/Q2KP82TD
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]-spiperone as radioligand				Bioorg Med Chem Lett 8: 295-300 (1999) BindingDB Entry DOI: 10.7270/Q28W3CG1
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Antagonistic activity towards dopamine D2 receptor using radioligand [3H]-spiperone in rat striatal membranes				Bioorg Med Chem Lett 8: 295-300 (1999) BindingDB Entry DOI: 10.7270/Q28W3CG1
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]-spiperone radioligand in rat striatal membranes				J Med Chem 42: 2007-20 (1999) Article DOI: 10.1021/jm990023s BindingDB Entry DOI: 10.7270/Q25D8R1W
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity stat...				J Med Chem 40: 4235-56 (1998) Article DOI: 10.1021/jm9703653 BindingDB Entry DOI: 10.7270/Q2KP82TD
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]-spiperone				Bioorg Med Chem Lett 8: 295-300 (1999) BindingDB Entry DOI: 10.7270/Q28W3CG1
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.				J Med Chem 40: 4235-56 (1998) Article DOI: 10.1021/jm9703653 BindingDB Entry DOI: 10.7270/Q2KP82TD
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]-spiperone as radioligand				Bioorg Med Chem Lett 8: 295-300 (1999) BindingDB Entry DOI: 10.7270/Q28W3CG1
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human Dopamine receptor D4 (hD4) using [3H]spiperone radioligand.				J Med Chem 40: 4235-56 (1998) Article DOI: 10.1021/jm9703653 BindingDB Entry DOI: 10.7270/Q2KP82TD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand				J Med Chem 40: 4235-56 (1998) Article DOI: 10.1021/jm9703653 BindingDB Entry DOI: 10.7270/Q2KP82TD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50061642 ((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...) Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth-Ayerst Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]-8-OH-DPAT radioligand in rat hippocampal homogenates				J Med Chem 42: 2007-20 (1999) Article DOI: 10.1021/jm990023s BindingDB Entry DOI: 10.7270/Q25D8R1W
					More data for this Ligand-Target Pair