Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50011026   

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 2C (Homo sapiens (Human))	BDBM85097 (CAS_181632-25-7 | CHEMBL14563 | SB 242084) Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2C expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2C expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50113332 (3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-2-t...) Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544115 (Adatanserin hydrochloride | WY-50324 HCL) Show SMILES Cl.O=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:21:22:26:19.20.25,THB:21:20:26:27.22.23,23:22:19:26.24.25,23:24:19:27.22.21| Show InChI InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544114 (CHEMBL4637409) Show SMILES S=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:1:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23| Show InChI InChI=1S/C21H31N5S/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50544115 (Adatanserin hydrochloride | WY-50324 HCL) Show SMILES Cl.O=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:21:22:26:19.20.25,THB:21:20:26:27.22.23,23:22:19:26.24.25,23:24:19:27.22.21| Show InChI InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2C expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50544114 (CHEMBL4637409) Show SMILES S=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:1:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23| Show InChI InChI=1S/C21H31N5S/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2C expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544113 (CHEMBL4647189) Show SMILES [Br-].C(C[N+]1(Cc2ccccc2)CCN(CC1)c1ncccn1)\N=C(\SCc1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:23:32:35:39.37.38,THB:37:36:33:39.38.40,37:38:35.36.41:33,40:38:35:41.32.33,40:32:35:39.37.38| Show InChI InChI=1S/C35H44N5S/c1-3-8-28(9-4-1)26-40(18-15-39(16-19-40)34-37-12-7-13-38-34)17-14-36-33(41-27-29-10-5-2-6-11-29)35-23-30-20-31(24-35)22-32(21-30)25-35/h1-13,30-32H,14-27H2/q+1/b36-33+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544112 (CHEMBL4649165) Show SMILES [I-].CS\C(=N\CC[N+]1(C)CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:3:20:23:27.25.26,THB:25:24:21:27.26.28,25:26:23.24.29:21,28:26:23:29.20.21,28:20:23:27.25.26| Show InChI InChI=1S/C23H36N5S/c1-28(10-7-27(8-11-28)22-25-4-3-5-26-22)9-6-24-21(29-2)23-15-18-12-19(16-23)14-20(13-18)17-23/h3-5,18-20H,6-17H2,1-2H3/q+1/b24-21+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50544114 (CHEMBL4637409) Show SMILES S=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:1:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23| Show InChI InChI=1S/C21H31N5S/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.70	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50544112 (CHEMBL4649165) Show SMILES [I-].CS\C(=N\CC[N+]1(C)CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:3:20:23:27.25.26,THB:25:24:21:27.26.28,25:26:23.24.29:21,28:26:23:29.20.21,28:20:23:27.25.26| Show InChI InChI=1S/C23H36N5S/c1-28(10-7-27(8-11-28)22-25-4-3-5-26-22)9-6-24-21(29-2)23-15-18-12-19(16-23)14-20(13-18)17-23/h3-5,18-20H,6-17H2,1-2H3/q+1/b24-21+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50544113 (CHEMBL4647189) Show SMILES [Br-].C(C[N+]1(Cc2ccccc2)CCN(CC1)c1ncccn1)\N=C(\SCc1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:23:32:35:39.37.38,THB:37:36:33:39.38.40,37:38:35.36.41:33,40:38:35:41.32.33,40:32:35:39.37.38| Show InChI InChI=1S/C35H44N5S/c1-3-8-28(9-4-1)26-40(18-15-39(16-19-40)34-37-12-7-13-38-34)17-14-36-33(41-27-29-10-5-2-6-11-29)35-23-30-20-31(24-35)22-32(21-30)25-35/h1-13,30-32H,14-27H2/q+1/b36-33+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.97E+3	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50544115 (Adatanserin hydrochloride | WY-50324 HCL) Show SMILES Cl.O=C(NCCN1CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2 |TLB:21:22:26:19.20.25,THB:21:20:26:27.22.23,23:22:19:26.24.25,23:24:19:27.22.21| Show InChI InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	45	n/a	n/a	n/a	n/a
Dominican College Curated by ChEMBL					Assay Description Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127358 BindingDB Entry DOI: 10.7270/Q26113XJ
					More data for this Ligand-Target Pair				3D Structure (crystal)