BDBM50007140 1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-diol::CHEMBL419680

SMILES: Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1

InChI Key: InChIKey=NOOMHYKWRAKBNS-ZVAWYAOSSA-N

Data: 7 KI  3 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 10 hits for monomerid = 50007140   

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
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) (Rattus norvegicus (Rat))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound towards 5-hydroxytryptamine 1C receptor using [125 I]-SCH23982 as radioligand in competitive binding assay				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.54E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
Adrenergic receptor alpha-2 (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound towards beta-1 adrenergic receptor using [3H]-iodocyanopindolol as radioligand in competitive binding assay				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in competitive binding assay				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2- receptor using [3H]ketanserin as radioligand in competitive binding assay				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	47	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50007140 (1-Allylaminomethyl-3-cyclohexyl-isochroman-5,6-dio...) Show SMILES Oc1ccc2[C@H](CNCC=C)OC(Cc2c1O)C1CCCCC1 Show InChI InChI=1S/C19H27NO3/c1-2-10-20-12-18-14-8-9-16(21)19(22)15(14)11-17(23-18)13-6-4-3-5-7-13/h2,8-9,13,17-18,20-22H,1,3-7,10-12H2/t17?,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of Dopamine receptor D1 activity by functional cyclase assay using cell free homogenate of rat striatum				J Med Chem 34: 2561-9 (1991) BindingDB Entry DOI: 10.7270/Q2HM57DN
					More data for this Ligand-Target Pair