BDBM50033116 (1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-5,6-diol::A-77636::CHEMBL291143::cid_6603703

SMILES: NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2

InChI Key: InChIKey=QLJOSZATCBCBDR-DFKUFRTHSA-N

Data: 4 KI  6 EC50

PDB links: 1 PDB ID matches this monomer.

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 = 50033116   

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(1A) dopamine receptor (Homo sapiens (Human))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	21	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 against cloned human Dopamine receptor D1 using [125I]-SCH 23982 as radioligand transfected in HEK cells				J Med Chem 38: 3445-7 (1995) BindingDB Entry DOI: 10.7270/Q26M37G0
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (RAT)	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand				J Med Chem 40: 1585-99 (1997) Article DOI: 10.1021/jm970038v BindingDB Entry DOI: 10.7270/Q2Z89D2B
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	1.55E+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 against cloned human Dopamine receptor D2 using [3H]spiperone as radioligand transfected in HEK cells				J Med Chem 38: 3445-7 (1995) BindingDB Entry DOI: 10.7270/Q26M37G0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand				J Med Chem 40: 1585-99 (1997) Article DOI: 10.1021/jm970038v BindingDB Entry DOI: 10.7270/Q2Z89D2B
					More data for this Ligand-Target Pair
Dopamine D1 receptor (Carassius auratus)	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	8.20	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue				J Med Chem 40: 1585-99 (1997) Article DOI: 10.1021/jm970038v BindingDB Entry DOI: 10.7270/Q2Z89D2B
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	>4.00E+3	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D2				J Med Chem 38: 3445-7 (1995) BindingDB Entry DOI: 10.7270/Q26M37G0
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D1				J Med Chem 38: 3445-7 (1995) BindingDB Entry DOI: 10.7270/Q26M37G0
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2A (5HT2A) (Mus musculus (Mouse))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	n/a	7.61E+4	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2013) BindingDB Entry DOI: 10.7270/Q24B2ZZ6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	n/a	9.25E+4	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Assay Provider: Laura Bohn External Assay ID: OPRM1_AC...				PubChem Bioassay (2013) BindingDB Entry DOI: 10.7270/Q2833QNG
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50033116 ((1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-...) Show SMILES NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 |TLB:21:16:23:22.20.19,21:20:23:15.16.17,THB:19:18:15:22.20.21,19:20:15:23.18.17| Show InChI InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	5.10	n/a	n/a	n/a	n/a
University of North Carolina Curated by ChEMBL					Assay Description Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional acti...				J Med Chem 39: 285-96 (1996) Article DOI: 10.1021/jm9502100 BindingDB Entry DOI: 10.7270/Q2NZ86Q3
					More data for this Ligand-Target Pair				3D Structure (crystal)