Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50044277   

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
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50011237 (CHEMBL3260334 | US9981909, Example 2) Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1 Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2	PDB 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
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human SERT				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50011239 (CHEMBL3260336 | US9981909, Example 184) Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM50011237 (CHEMBL3260334 | US9981909, Example 2) Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1 Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to rat 5HT7 receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50011239 (CHEMBL3260336 | US9981909, Example 184) Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2B receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM50011239 (CHEMBL3260336 | US9981909, Example 184) Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to rat 5HT7 receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50011238 (CHEMBL3260335 | US9981909, Example 29) Show SMILES Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1 Show InChI InChI=1S/C14H15ClN2O2S/c1-9-17-11(8-20-9)7-18-13-3-2-10(15)4-14(13)19-12-5-16-6-12/h2-4,8,12,16H,5-7H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human SERT				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM50011240 (CHEMBL3260337 | US9981909, Example 200) Show SMILES C[C@@H](Oc1ccc(cc1OC1CNC1)C(F)(F)F)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F6NO2/c1-11(12-3-2-4-13(7-12)18(20,21)22)27-16-6-5-14(19(23,24)25)8-17(16)28-15-9-26-10-15/h2-8,11,15,26H,9-10H2,1H3/t11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to rat 5HT7 receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50011239 (CHEMBL3260336 | US9981909, Example 184) Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2C receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50011237 (CHEMBL3260334 | US9981909, Example 2) Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1 Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50011237 (CHEMBL3260334 | US9981909, Example 2) Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1 Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT6 receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50011237 (CHEMBL3260334 | US9981909, Example 2) Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1 Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2B receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM50011238 (CHEMBL3260335 | US9981909, Example 29) Show SMILES Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1 Show InChI InChI=1S/C14H15ClN2O2S/c1-9-17-11(8-20-9)7-18-13-3-2-10(15)4-14(13)19-12-5-16-6-12/h2-4,8,12,16H,5-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to rat 5HT7 receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50011239 (CHEMBL3260336 | US9981909, Example 184) Show SMILES FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H16ClF2NO2/c18-13-6-7-15(16(8-13)23-14-9-21-10-14)22-11-17(19,20)12-4-2-1-3-5-12/h1-8,14,21H,9-11H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human SERT				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50011240 (CHEMBL3260337 | US9981909, Example 200) Show SMILES C[C@@H](Oc1ccc(cc1OC1CNC1)C(F)(F)F)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F6NO2/c1-11(12-3-2-4-13(7-12)18(20,21)22)27-16-6-5-14(19(23,24)25)8-17(16)28-15-9-26-10-15/h2-8,11,15,26H,9-10H2,1H3/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	224	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human SERT				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50011238 (CHEMBL3260335 | US9981909, Example 29) Show SMILES Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1 Show InChI InChI=1S/C14H15ClN2O2S/c1-9-17-11(8-20-9)7-18-13-3-2-10(15)4-14(13)19-12-5-16-6-12/h2-4,8,12,16H,5-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	225	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Rattus norvegicus (rat))	BDBM50011241 (CHEMBL3260338 | US9981909, Example 242) Show SMILES CC(C)c1noc(COc2ccc(Cl)cc2OC2CNC2)n1 Show InChI InChI=1S/C15H18ClN3O3/c1-9(2)15-18-14(22-19-15)8-20-12-4-3-10(16)5-13(12)21-11-6-17-7-11/h3-5,9,11,17H,6-8H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	273	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to rat 5HT7 receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50011238 (CHEMBL3260335 | US9981909, Example 29) Show SMILES Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1 Show InChI InChI=1S/C14H15ClN2O2S/c1-9-17-11(8-20-9)7-18-13-3-2-10(15)4-14(13)19-12-5-16-6-12/h2-4,8,12,16H,5-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	529	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2B receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50011240 (CHEMBL3260337 | US9981909, Example 200) Show SMILES C[C@@H](Oc1ccc(cc1OC1CNC1)C(F)(F)F)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F6NO2/c1-11(12-3-2-4-13(7-12)18(20,21)22)27-16-6-5-14(19(23,24)25)8-17(16)28-15-9-26-10-15/h2-8,11,15,26H,9-10H2,1H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	605	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50011237 (CHEMBL3260334 | US9981909, Example 2) Show SMILES Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1 Show InChI InChI=1S/C16H15BrClNO2/c17-12-4-5-15(16(7-12)21-14-8-19-9-14)20-10-11-2-1-3-13(18)6-11/h1-7,14,19H,8-10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2C receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50011238 (CHEMBL3260335 | US9981909, Example 29) Show SMILES Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1 Show InChI InChI=1S/C14H15ClN2O2S/c1-9-17-11(8-20-9)7-18-13-3-2-10(15)4-14(13)19-12-5-16-6-12/h2-4,8,12,16H,5-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2C receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50011240 (CHEMBL3260337 | US9981909, Example 200) Show SMILES C[C@@H](Oc1ccc(cc1OC1CNC1)C(F)(F)F)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F6NO2/c1-11(12-3-2-4-13(7-12)18(20,21)22)27-16-6-5-14(19(23,24)25)8-17(16)28-15-9-26-10-15/h2-8,11,15,26H,9-10H2,1H3/t11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2C receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50011240 (CHEMBL3260337 | US9981909, Example 200) Show SMILES C[C@@H](Oc1ccc(cc1OC1CNC1)C(F)(F)F)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F6NO2/c1-11(12-3-2-4-13(7-12)18(20,21)22)27-16-6-5-14(19(23,24)25)8-17(16)28-15-9-26-10-15/h2-8,11,15,26H,9-10H2,1H3/t11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to human 5HT2B receptor				ACS Med Chem Lett 5: 284-5 (2014) Article DOI: 10.1021/ml500082j BindingDB Entry DOI: 10.7270/Q2NZ8955
					More data for this Ligand-Target Pair