Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 3346   

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
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397500 (US9994525, Example 15) Show SMILES CCNC(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCC[C@H]2C)cc1 |r| Show InChI InChI=1S/C22H35N3O3/c1-3-23-22(26)25-15-11-21(12-16-25)28-20-9-7-19(8-10-20)27-17-5-14-24-13-4-6-18(24)2/h7-10,18,21H,3-6,11-17H2,1-2H3,(H,23,26)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397499 (US9994525, Example 14) Show SMILES CCOC(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCC[C@H]2C)cc1 |r| Show InChI InChI=1S/C22H34N2O4/c1-3-26-22(25)24-15-11-21(12-16-24)28-20-9-7-19(8-10-20)27-17-5-14-23-13-4-6-18(23)2/h7-10,18,21H,3-6,11-17H2,1-2H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397498 (US9994525, Example 13) Show SMILES C[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC2)C(=O)C2(C)CC2)cc1 |r| Show InChI InChI=1S/C24H36N2O3/c1-19-5-3-14-25(19)15-4-18-28-20-6-8-21(9-7-20)29-22-10-16-26(17-11-22)23(27)24(2)12-13-24/h6-9,19,22H,3-5,10-18H2,1-2H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397497 (US9994525, Example 12) Show SMILES C[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC2)C(=O)C2CCC2)cc1 |r| Show InChI InChI=1S/C24H36N2O3/c1-19-5-3-14-25(19)15-4-18-28-21-8-10-22(11-9-21)29-23-12-16-26(17-13-23)24(27)20-6-2-7-20/h8-11,19-20,23H,2-7,12-18H2,1H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397501 (US9994525, Example 16) Show SMILES CCN(C)C(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCC[C@H]2C)cc1 |r| Show InChI InChI=1S/C23H37N3O3/c1-4-24(3)23(27)26-16-12-22(13-17-26)29-21-10-8-20(9-11-21)28-18-6-15-25-14-5-7-19(25)2/h8-11,19,22H,4-7,12-18H2,1-3H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397495 (US9994525, Example 10) Show SMILES C[C@@H]1CCCN1CCCOc1ccc(OC2CCNCC2)cc1 |r| Show InChI InChI=1S/C19H30N2O2/c1-16-4-2-13-21(16)14-3-15-22-17-5-7-18(8-6-17)23-19-9-11-20-12-10-19/h5-8,16,19-20H,2-4,9-15H2,1H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397487 (US9994525, Example 3) Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C21H32N2O3/c1-18(24)23-15-10-21(11-16-23)26-20-8-6-19(7-9-20)25-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397490 (US9994525, Example 5) Show SMILES CC1(CC1)C(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C24H36N2O3/c1-24(12-13-24)23(27)26-17-10-22(11-18-26)29-21-8-6-20(7-9-21)28-19-5-16-25-14-3-2-4-15-25/h6-9,22H,2-5,10-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397496 (US9994525, Example 11) Show SMILES C[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC2)C(C)=O)cc1 |r| Show InChI InChI=1S/C21H32N2O3/c1-17-5-3-12-22(17)13-4-16-25-19-6-8-20(9-7-19)26-21-10-14-23(15-11-21)18(2)24/h6-9,17,21H,3-5,10-16H2,1-2H3/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397494 (US9994525, Example 9) Show SMILES C[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC2)C(=O)OC(C)(C)C)cc1 |r| Show InChI InChI=1S/C24H38N2O4/c1-19-7-5-14-25(19)15-6-18-28-20-8-10-21(11-9-20)29-22-12-16-26(17-13-22)23(27)30-24(2,3)4/h8-11,19,22H,5-7,12-18H2,1-4H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397493 (US9994525, Example 8) Show SMILES CCN(C)C(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C23H37N3O3/c1-3-24(2)23(27)26-17-12-22(13-18-26)29-21-10-8-20(9-11-21)28-19-7-16-25-14-5-4-6-15-25/h8-11,22H,3-7,12-19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397492 (US9994525, Example 7) Show SMILES CCNC(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C22H35N3O3/c1-2-23-22(26)25-16-11-21(12-17-25)28-20-9-7-19(8-10-20)27-18-6-15-24-13-4-3-5-14-24/h7-10,21H,2-6,11-18H2,1H3,(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397491 (US9994525, Example 6) Show SMILES CCOC(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C22H34N2O4/c1-2-26-22(25)24-16-11-21(12-17-24)28-20-9-7-19(8-10-20)27-18-6-15-23-13-4-3-5-14-23/h7-10,21H,2-6,11-18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397489 (US9994525, Example 4) Show SMILES O=C(C1CCC1)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C24H36N2O3/c27-24(20-6-4-7-20)26-17-12-23(13-18-26)29-22-10-8-21(9-11-22)28-19-5-16-25-14-2-1-3-15-25/h8-11,20,23H,1-7,12-19H2	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397475 (US9994525, Example 1) Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Oc1ccc(OCCCN2CCCCC2)cc1 Show InChI InChI=1S/C24H38N2O4/c1-24(2,3)30-23(27)26-17-12-22(13-18-26)29-21-10-8-20(9-11-21)28-19-7-16-25-14-5-4-6-15-25/h8-11,22H,4-7,12-19H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM397476 (US9994525, Example 2) Show SMILES C(COc1ccc(OC2CCNCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C19H30N2O2/c1-2-13-21(14-3-1)15-4-16-22-17-5-7-18(8-6-17)23-19-9-11-20-12-10-19/h5-8,19-20H,1-4,9-16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Queen's University					Assay Description Receptor binding assays were performed in at least 5 concentrations, with two parallel samples in each concentrations, in at least two independent ex...				Bioorg Med Chem 17: 2461-75 (2009) BindingDB Entry DOI: 10.7270/Q2RN3B6Z
					More data for this Ligand-Target Pair