Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50042463   

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
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426499 (CHEMBL2323581) Show SMILES COC(OC)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C19H26N2O2/c1-20-10-12-9-17-15(14-6-5-7-16(20)18(12)14)8-13(11-21(17)2)19(22-3)23-4/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426500 (CHEMBL2323580) Show SMILES CN(C)CCCNC(=O)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C22H32N4O/c1-24(2)10-6-9-23-22(27)16-11-18-17-7-5-8-19-21(17)15(13-25(19)3)12-20(18)26(4)14-16/h5,7-8,13,16,18,20H,6,9-12,14H2,1-4H3,(H,23,27)/t16-,18-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426498 (1,6-Dimethylcabergoline | CHEMBL2323579) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C25H37N5O2/c1-6-26-25(32)30(12-8-11-27(2)3)24(31)18-13-20-19-9-7-10-21-23(19)17(15-28(21)4)14-22(20)29(5)16-18/h7,9-10,15,18,20,22H,6,8,11-14,16H2,1-5H3,(H,26,32)/t18-,20-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426497 (CABERGOLINE | Dostinex | FCE-21336) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1 |r| Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50070181 (1-(3-Dimethylamino-propyl)-3-ethyl-1-((6aR,9R,10aR...) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C24H35N5O2/c1-5-25-24(31)29(11-7-10-27(2)3)23(30)17-12-19-18-8-6-9-20-22(18)16(14-26-20)13-21(19)28(4)15-17/h6,8-9,14,17,19,21,26H,5,7,10-13,15H2,1-4H3,(H,25,31)/t17-,19-,21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426501 (CHEMBL2323578) Show SMILES CCNC(=O)N(CCCN1CCOCC1)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1 |r| Show InChI InChI=1S/C28H39N5O3/c1-3-9-32-19-21(16-23-22-7-5-8-24-26(22)20(18-30-24)17-25(23)32)27(34)33(28(35)29-4-2)11-6-10-31-12-14-36-15-13-31/h3,5,7-8,18,21,23,25,30H,1,4,6,9-17,19H2,2H3,(H,29,35)/t21-,23-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Displacement of [125I](+/-)DOI from human 5-HT2B receptor trasfected in CHO cell membrane after 60 mins by scintillation counting analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426499 (CHEMBL2323581) Show SMILES COC(OC)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C19H26N2O2/c1-20-10-12-9-17-15(14-6-5-7-16(20)18(12)14)8-13(11-21(17)2)19(22-3)23-4/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as decrease in 5-HT-induced IP1 production preincubated for 5 mins befo...				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426498 (1,6-Dimethylcabergoline | CHEMBL2323579) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C25H37N5O2/c1-6-26-25(32)30(12-8-11-27(2)3)24(31)18-13-20-19-9-7-10-21-23(19)17(15-28(21)4)14-22(20)29(5)16-18/h7,9-10,15,18,20,22H,6,8,11-14,16H2,1-5H3,(H,26,32)/t18-,20-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as decrease in 5-HT-induced IP1 production preincubated for 5 mins befo...				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426500 (CHEMBL2323580) Show SMILES CN(C)CCCNC(=O)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C22H32N4O/c1-24(2)10-6-9-23-22(27)16-11-18-17-7-5-8-19-21(17)15(13-25(19)3)12-20(18)26(4)14-16/h5,7-8,13,16,18,20H,6,9-12,14H2,1-4H3,(H,23,27)/t16-,18-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as decrease in 5-HT-induced IP1 production preincubated for 5 mins befo...				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50426498 (1,6-Dimethylcabergoline | CHEMBL2323579) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C25H37N5O2/c1-6-26-25(32)30(12-8-11-27(2)3)24(31)18-13-20-19-9-7-10-21-23(19)17(15-28(21)4)14-22(20)29(5)16-18/h7,9-10,15,18,20,22H,6,8,11-14,16H2,1-5H3,(H,26,32)/t18-,20-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Antagonist activity at human 5-HT2A receptor assessed as decrease in agonist-induced intracellular calcium mobilization preincubated for 10 mins prio...				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426497 (CABERGOLINE | Dostinex | FCE-21336) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1 |r| Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Agonist activity at human 5-HT2B receptor transfected in CHO cell assessed as IP1 production incubated for 30 mins measured by HTRF detection method				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50070181 (1-(3-Dimethylamino-propyl)-3-ethyl-1-((6aR,9R,10aR...) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C24H35N5O2/c1-5-25-24(31)29(11-7-10-27(2)3)23(30)17-12-19-18-8-6-9-20-22(18)16(14-26-20)13-21(19)28(4)15-17/h6,8-9,14,17,19,21,26H,5,7,10-13,15H2,1-4H3,(H,25,31)/t17-,19-,21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Agonist activity at human 5-HT2B receptor transfected in CHO cell assessed as IP1 production incubated for 30 mins measured by HTRF detection method				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50426498 (1,6-Dimethylcabergoline | CHEMBL2323579) Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 |r| Show InChI InChI=1S/C25H37N5O2/c1-6-26-25(32)30(12-8-11-27(2)3)24(31)18-13-20-19-9-7-10-21-23(19)17(15-28(21)4)14-22(20)29(5)16-18/h7,9-10,15,18,20,22H,6,8,11-14,16H2,1-5H3,(H,26,32)/t18-,20-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.40	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Partial agonist activity at human D2 receptor transfected in HTLA cells measured after overnight incubation by luminescence counter analysis				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50426501 (CHEMBL2323578) Show SMILES CCNC(=O)N(CCCN1CCOCC1)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1 |r| Show InChI InChI=1S/C28H39N5O3/c1-3-9-32-19-21(16-23-22-7-5-8-24-26(22)20(18-30-24)17-25(23)32)27(34)33(28(35)29-4-2)11-6-10-31-12-14-36-15-13-31/h3,5,7-8,18,21,23,25,30H,1,4,6,9-17,19H2,2H3,(H,29,35)/t21-,23-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Agonist activity at human 5-HT2B receptor transfected in CHO cell assessed as IP1 production incubated for 30 mins measured by HTRF detection method				ACS Med Chem Lett 4: 254-258 (2013) Article DOI: 10.1021/ml3003814 BindingDB Entry DOI: 10.7270/Q2S183T4
					More data for this Ligand-Target Pair