Compile Data Set for Download or QSAR

Found 296 hits with Last Name = 'howard' and Initial = 'hr'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50118810 ((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...) Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Binding affinity for Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]-CHA				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50009552 (2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]NECA				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50007692 (8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...) Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12 Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50118810 ((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...) Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50009552 (2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3)ncnc12 |r| Show InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Binding affinity for Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048806 (5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-et...) Show SMILES CCN1C(=O)Cc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 Show InChI InChI=1S/C23H26N4OS/c1-2-27-20-8-7-17(15-18(20)16-22(27)28)9-10-25-11-13-26(14-12-25)23-19-5-3-4-6-21(19)29-24-23/h3-8,15H,2,9-14,16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM42467 ((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12 Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048807 (5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-et...) Show SMILES CC1(C)C(=O)Nc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 Show InChI InChI=1S/C23H26N4OS/c1-23(2)18-15-16(7-8-19(18)24-22(23)28)9-10-26-11-13-27(14-12-26)21-17-5-3-4-6-20(17)29-25-21/h3-8,15H,9-14H2,1-2H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048804 (5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-et...) Show SMILES O=C1Cc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc2N1 Show InChI InChI=1S/C21H22N4OS/c26-20-14-16-13-15(5-6-18(16)22-20)7-8-24-9-11-25(12-10-24)21-17-3-1-2-4-19(17)27-23-21/h1-6,13H,7-12,14H2,(H,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048802 (5'-[2-(4-benzo[d]isothiazol-3-ylhexahydro-1-pyrazi...) Show SMILES O=C1Nc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc2C11CCCC1 Show InChI InChI=1S/C25H28N4OS/c30-24-25(10-3-4-11-25)20-17-18(7-8-21(20)26-24)9-12-28-13-15-29(16-14-28)23-19-5-1-2-6-22(19)31-27-23/h1-2,5-8,17H,3-4,9-16H2,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048805 (5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-et...) Show SMILES Fc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 Show InChI InChI=1S/C21H21FN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM42467 ((2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxyme...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccccc3)ncnc12 Show InChI InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]NECA				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048803 (5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...) Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM14487 ((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Binding affinity for Adenosine A2 receptor in corpora striata of rats using [3H]NECA				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048800 (6-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-et...) Show SMILES O=c1[nH]c2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc2s1 Show InChI InChI=1S/C20H20N4OS2/c25-20-21-16-6-5-14(13-18(16)26-20)7-8-23-9-11-24(12-10-23)19-15-3-1-2-4-17(15)27-22-19/h1-6,13H,7-12H2,(H,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50048801 (6-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-et...) Show SMILES O=c1[nH]c2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc2o1 Show InChI InChI=1S/C20H20N4O2S/c25-20-21-16-6-5-14(13-17(16)26-20)7-8-23-9-11-24(12-10-23)19-15-3-1-2-4-18(15)27-22-19/h1-6,13H,7-12H2,(H,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM14487 ((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497388 (US11007200, Example 4a | US11426411, Example 4a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C22H29ClN2/c1-24-22(19-13-5-6-14-20(19)23)16-8-7-15-21(22)25-17-9-12-18-10-3-2-4-11-18/h2-6,10-11,13-14,21,24-25H,7-9,12,15-17H2,1H3/t21-,22-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497388 (US11007200, Example 4a | US11426411, Example 4a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C22H29ClN2/c1-24-22(19-13-5-6-14-20(19)23)16-8-7-15-21(22)25-17-9-12-18-10-3-2-4-11-18/h2-6,10-11,13-14,21,24-25H,7-9,12,15-17H2,1H3/t21-,22-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	15.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent									US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497384 (US11007200, Example 2a | US11426411, Example 2a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCCC1)c1ccccc1Cl Show InChI InChI=1S/C20H32ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,9-10,19,22-23H,4-8,11-16H2,1H3/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497384 (US11007200, Example 2a | US11426411, Example 2a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCCC1)c1ccccc1Cl Show InChI InChI=1S/C20H32ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,9-10,19,22-23H,4-8,11-16H2,1H3/t19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497386 (US11007200, Example 3a | US11426411, Example 3a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccc(F)cc1)c1ccccc1Cl Show InChI InChI=1S/C22H28ClFN2/c1-25-22(19-8-2-3-9-20(19)23)15-5-4-10-21(22)26-16-6-7-17-11-13-18(24)14-12-17/h2-3,8-9,11-14,21,25-26H,4-7,10,15-16H2,1H3/t21-,22-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent									US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497386 (US11007200, Example 3a | US11426411, Example 3a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccc(F)cc1)c1ccccc1Cl Show InChI InChI=1S/C22H28ClFN2/c1-25-22(19-8-2-3-9-20(19)23)15-5-4-10-21(22)26-16-6-7-17-11-13-18(24)14-12-17/h2-3,8-9,11-14,21,25-26H,4-7,10,15-16H2,1H3/t21-,22-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM247007 (US9700563, 4) Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C(=N)NCc1ccccc1)c1ccc(F)cc1 Show InChI InChI=1S/C27H30FN3O/c1-31(2)16-6-15-27(23-10-12-24(28)13-11-23)25-14-9-21(17-22(25)19-32-27)26(29)30-18-20-7-4-3-5-8-20/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H2,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergies, LLC US Patent					Assay Description The compounds were tested for activity vs. opioid receptor subtypes Kappa (KOR), Delta (DOR) and Mu (MOR) at an initial concentration of 10 μM e...				US Patent US9700563 (2017) BindingDB Entry DOI: 10.7270/Q22J6DV6
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497386 (US11007200, Example 3a | US11426411, Example 3a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccc(F)cc1)c1ccccc1Cl Show InChI InChI=1S/C22H28ClFN2/c1-25-22(19-8-2-3-9-20(19)23)15-5-4-10-21(22)26-16-6-7-17-11-13-18(24)14-12-17/h2-3,8-9,11-14,21,25-26H,4-7,10,15-16H2,1H3/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	35.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497386 (US11007200, Example 3a | US11426411, Example 3a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccc(F)cc1)c1ccccc1Cl Show InChI InChI=1S/C22H28ClFN2/c1-25-22(19-8-2-3-9-20(19)23)15-5-4-10-21(22)26-16-6-7-17-11-13-18(24)14-12-17/h2-3,8-9,11-14,21,25-26H,4-7,10,15-16H2,1H3/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	35.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM568457 (US11426411, Example 2b) Show SMILES CN[C@]1(CCCCC1NCCCN1CCCC1)c1ccccc1Cl Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497391 (US11007200, Example 2b) Show SMILES CN[C@]1(CCCC[C@@H]1NCCCN1CCCC1)c1ccccc1Cl Show InChI InChI=1S/C20H32ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,9-10,19,22-23H,4-8,11-16H2,1H3/t19-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to displace [3H]-ketanserin from 5-hydroxytryptamine 2A receptor in rat brain.				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM247009 (US9700563, 7) Show SMILES CN(C)CCCC1(OCc2cc(ccc12)-c1ncc[nH]1)c1ccc(F)cc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergies, LLC US Patent					Assay Description The compounds were tested for activity vs. opioid receptor subtypes Kappa (KOR), Delta (DOR) and Mu (MOR) at an initial concentration of 10 μM e...				US Patent US9700563 (2017) BindingDB Entry DOI: 10.7270/Q22J6DV6
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50080398 ((2R,3S,4R,5R)-2-Hydroxymethyl-5-[6-((S)-1-methyl-2...) Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Binding affinity for Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]-CHA				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497384 (US11007200, Example 2a | US11426411, Example 2a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCCC1)c1ccccc1Cl Show InChI InChI=1S/C20H32ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,9-10,19,22-23H,4-8,11-16H2,1H3/t19-,20-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	59.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent									US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497384 (US11007200, Example 2a | US11426411, Example 2a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCCC1)c1ccccc1Cl Show InChI InChI=1S/C20H32ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,9-10,19,22-23H,4-8,11-16H2,1H3/t19-,20-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	59.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497390 (US11007200, Example 13a | US11426411, Example 13a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCN(C)CC1)c1ccccc1Cl Show InChI InChI=1S/C21H35ClN4/c1-23-21(18-8-3-4-9-19(18)22)11-6-5-10-20(21)24-12-7-13-26-16-14-25(2)15-17-26/h3-4,8-9,20,23-24H,5-7,10-17H2,1-2H3/t20-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497390 (US11007200, Example 13a | US11426411, Example 13a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCN(C)CC1)c1ccccc1Cl Show InChI InChI=1S/C21H35ClN4/c1-23-21(18-8-3-4-9-19(18)22)11-6-5-10-20(21)24-12-7-13-26-16-14-25(2)15-17-26/h3-4,8-9,20,23-24H,5-7,10-17H2,1-2H3/t20-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50001884 (2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...) Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-NPA from rat brain Dopamine receptor D2				J Med Chem 39: 143-8 (1996) Article DOI: 10.1021/jm950625l BindingDB Entry DOI: 10.7270/Q2ZG6RB0
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497388 (US11007200, Example 4a | US11426411, Example 4a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C22H29ClN2/c1-24-22(19-13-5-6-14-20(19)23)16-8-7-15-21(22)25-17-9-12-18-10-3-2-4-11-18/h2-6,10-11,13-14,21,24-25H,7-9,12,15-17H2,1H3/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	97.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497388 (US11007200, Example 4a | US11426411, Example 4a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCc1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C22H29ClN2/c1-24-22(19-13-5-6-14-20(19)23)16-8-7-15-21(22)25-17-9-12-18-10-3-2-4-11-18/h2-6,10-11,13-14,21,24-25H,7-9,12,15-17H2,1H3/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	97.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497390 (US11007200, Example 13a | US11426411, Example 13a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCN(C)CC1)c1ccccc1Cl Show InChI InChI=1S/C21H35ClN4/c1-23-21(18-8-3-4-9-19(18)22)11-6-5-10-20(21)24-12-7-13-26-16-14-25(2)15-17-26/h3-4,8-9,20,23-24H,5-7,10-17H2,1-2H3/t20-,21-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497390 (US11007200, Example 13a | US11426411, Example 13a) Show SMILES CN[C@@]1(CCCC[C@@H]1NCCCN1CCN(C)CC1)c1ccccc1Cl Show InChI InChI=1S/C21H35ClN4/c1-23-21(18-8-3-4-9-19(18)22)11-6-5-10-20(21)24-12-7-13-26-16-14-25(2)15-17-26/h3-4,8-9,20,23-24H,5-7,10-17H2,1-2H3/t20-,21-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent									US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497392 (US11007200, Example 13b | US11426411, Example 13b) Show SMILES CN[C@]1(CCCC[C@@H]1NCCCN1CCN(C)CC1)c1ccccc1Cl Show InChI InChI=1S/C21H35ClN4/c1-23-21(18-8-3-4-9-19(18)22)11-6-5-10-20(21)24-12-7-13-26-16-14-25(2)15-17-26/h3-4,8-9,20,23-24H,5-7,10-17H2,1-2H3/t20-,21+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	146	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497392 (US11007200, Example 13b | US11426411, Example 13b) Show SMILES CN[C@]1(CCCC[C@@H]1NCCCN1CCN(C)CC1)c1ccccc1Cl Show InChI InChI=1S/C21H35ClN4/c1-23-21(18-8-3-4-9-19(18)22)11-6-5-10-20(21)24-12-7-13-26-16-14-25(2)15-17-26/h3-4,8-9,20,23-24H,5-7,10-17H2,1-2H3/t20-,21+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	146	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50080398 ((2R,3S,4R,5R)-2-Hydroxymethyl-5-[6-((S)-1-methyl-2...) Show SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Evaluated for the binding affinity towards the Adenosine A1 receptor in corpora striata of rats using [3H]CHA as radioligand.				J Med Chem 33: 2240-54 (1990) BindingDB Entry DOI: 10.7270/Q2PR7WKF
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497387 (US11007200, Example 3b | US11426411, Example 3b) Show SMILES CN[C@]1(CCCC[C@@H]1NCCCc1ccc(F)cc1)c1ccccc1Cl Show InChI InChI=1S/C22H28ClFN2/c1-25-22(19-8-2-3-9-20(19)23)15-5-4-10-21(22)26-16-6-7-17-11-13-18(24)14-12-17/h2-3,8-9,11-14,21,25-26H,4-7,10,15-16H2,1H3/t21-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	217	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent					Assay Description Procedures employed by the PDSP as described in the NIMH-PDSP Assay Protocol Book, Version II. The standard drug used in both Sigma subtype assays is...				US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM497387 (US11007200, Example 3b | US11426411, Example 3b) Show SMILES CN[C@]1(CCCC[C@@H]1NCCCc1ccc(F)cc1)c1ccccc1Cl Show InChI InChI=1S/C22H28ClFN2/c1-25-22(19-8-2-3-9-20(19)23)15-5-4-10-21(22)26-16-6-7-17-11-13-18(24)14-12-17/h2-3,8-9,11-14,21,25-26H,4-7,10,15-16H2,1H3/t21-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	217	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM247008 (US9700563, 6) Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C(=N)N1CCCC1)c1ccc(F)cc1 Show InChI InChI=1S/C24H30FN3O/c1-27(2)13-5-12-24(20-7-9-21(25)10-8-20)22-11-6-18(16-19(22)17-29-24)23(26)28-14-3-4-15-28/h6-11,16,26H,3-5,12-15,17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	249	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergies, LLC US Patent					Assay Description The compounds were tested for activity vs. opioid receptor subtypes Kappa (KOR), Delta (DOR) and Mu (MOR) at an initial concentration of 10 μM e...				US Patent US9700563 (2017) BindingDB Entry DOI: 10.7270/Q22J6DV6
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM568457 (US11426411, Example 2b) Show SMILES CN[C@]1(CCCCC1NCCCN1CCCC1)c1ccccc1Cl Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	305	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Ki determinations were generously provided by the National Institute of Mental Health's Psychoactive Drug Screening Program (PDSP).				Citation and Details BindingDB Entry DOI: 10.7270/Q29S1V8N
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM497391 (US11007200, Example 2b) Show SMILES CN[C@]1(CCCC[C@@H]1NCCCN1CCCC1)c1ccccc1Cl Show InChI InChI=1S/C20H32ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,9-10,19,22-23H,4-8,11-16H2,1H3/t19-,20+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	305	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MediSynergics, LLC US Patent									US Patent US11007200 (2021) BindingDB Entry DOI: 10.7270/Q2NP27J7
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 296 total )  |  Next  |  Last  >>

Jump to: