Compile Data Set for Download or QSAR

Found 329 hits with Last Name = 'silva' and Initial = 't'   

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
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453020 (CHEMBL4209203) Show SMILES Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C Show InChI InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Non-competitive inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in...				J Med Chem 59: 5879-93 (2016) Article DOI: 10.1021/acs.jmedchem.6b00527 BindingDB Entry DOI: 10.7270/Q2X92FSJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453019 (CHEMBL4206812) Show SMILES Clc1cccc(NC(=O)c2coc3ccccc3c2=O)c1 Show InChI InChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Competitive inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O...				J Med Chem 59: 5879-93 (2016) Article DOI: 10.1021/acs.jmedchem.6b00527 BindingDB Entry DOI: 10.7270/Q2X92FSJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde oxidase (Homo sapiens (Human))	BDBM19441 (2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Uncompetitive type inhibition of human AOX assessed as inhibition constant using vanillin as substrate by HPLC-MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01125 BindingDB Entry DOI: 10.7270/Q2C82F55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde oxidase (Homo sapiens (Human))	BDBM19441 (2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Uncompetitive type inhibition of human AOX assessed as inhibition constant using phthalazine as substrate preincubated for 30 mins followed by substr...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01125 BindingDB Entry DOI: 10.7270/Q2C82F55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde oxidase (Homo sapiens (Human))	BDBM19441 (2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Uncompetitive type inhibition of human AOX assessed as inhibition constant using nicotine-1(S)-iminium ion as substrate incubated for 2 mins by HPLC-...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01125 BindingDB Entry DOI: 10.7270/Q2C82F55
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H4 receptor (Homo sapiens (Human))	BDBM50121205 (CHEBI:18295 | Histamine) Show SMILES NCCc1c[nH]cn1 Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents	PDB Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM23556 (3-Carboxamide-coumarin deriv., 32 | N-(3-chlorophe...) Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1cccc(Cl)c1 Show InChI InChI=1S/C17H12ClNO3/c1-10-5-6-15-11(7-10)8-14(17(21)22-15)16(20)19-13-4-2-3-12(18)9-13/h2-9H,1H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto , 4169-007 Porto, Portugal. Curated by ChEMBL					Assay Description Noncompetitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate as...				J Med Chem 60: 7206-7212 (2017) Article DOI: 10.1021/acs.jmedchem.7b00918 BindingDB Entry DOI: 10.7270/Q23B62KQ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50121205 (CHEBI:18295 | Histamine) Show SMILES NCCc1c[nH]cn1 Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50258188 (CHEMBL4060916) Show SMILES Cc1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1 Show InChI InChI=1S/C17H12ClNO3/c1-10-5-6-15-13(7-10)16(20)14(9-22-15)17(21)19-12-4-2-3-11(18)8-12/h2-9H,1H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto , 4169-007 Porto, Portugal. Curated by ChEMBL					Assay Description Noncompetitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate as...				J Med Chem 60: 7206-7212 (2017) Article DOI: 10.1021/acs.jmedchem.7b00918 BindingDB Entry DOI: 10.7270/Q23B62KQ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552436 (CHEMBL4749654) Show SMILES C=CCN1CCN(CC2Cc3cc(ccc3O2)-c2ccccc2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552434 (CHEMBL4747180) Show SMILES COc1ccc2OC(CN3CCN(CC=C)CC3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552435 (CHEMBL4756432) Show SMILES CC(C)(C)c1ccc2OC(CN3CCN(CC=C)CC3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50504743 (CHEMBL4464272) Show SMILES O=C(N1CCCCC1)C(=C\C=C\c1ccc2OCOc2c1)\C#N Show InChI InChI=1S/C18H18N2O3/c19-12-15(18(21)20-9-2-1-3-10-20)6-4-5-14-7-8-16-17(11-14)23-13-22-16/h4-8,11H,1-3,9-10,13H2/b5-4+,15-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Competitive inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as inhibition constant using kynuramin...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111770 BindingDB Entry DOI: 10.7270/Q21N84DJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552430 (CHEMBL4798369) Show SMILES CN1CCN(CC2Cc3cc(ccc3O2)-c2ccccc2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50504739 (CHEMBL4585553) Show SMILES O=C(OCc1ccccc1)C(=C\C=C\c1ccc2OCOc2c1)\C#N Show InChI InChI=1S/C20H15NO4/c21-12-17(20(22)23-13-16-5-2-1-3-6-16)8-4-7-15-9-10-18-19(11-15)25-14-24-18/h1-11H,13-14H2/b7-4+,17-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Competitive inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as inhibition constant using kynuramin...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111770 BindingDB Entry DOI: 10.7270/Q21N84DJ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50504740 (CHEMBL4514572) Show SMILES O=C(OCc1ccccc1)\C=C\C=C\c1ccc2OCOc2c1 Show InChI InChI=1S/C19H16O4/c20-19(21-13-16-7-2-1-3-8-16)9-5-4-6-15-10-11-17-18(12-15)23-14-22-17/h1-12H,13-14H2/b6-4+,9-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Competitive inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as inhibition constant using kynuramin...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111770 BindingDB Entry DOI: 10.7270/Q21N84DJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552439 (CHEMBL4568949) Show SMILES CN1CCN(CC1)C(=O)c1cc2ccccc2o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552441 (CHEMBL4747747) Show SMILES C=CCN1CCN(CC2Cc3ccccc3O2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552429 (CHEMBL4752345) Show SMILES C(C1Cc2cc(ccc2O1)-c1ccccc1)N1CCNCC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552442 (CHEMBL4792753) Show SMILES CN1CCN(CC2Cc3cc(Cl)ccc3O2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552443 (CHEMBL4758983) Show SMILES COc1ccc2OC(CN3CCN(C)CC3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552442 (CHEMBL4792753) Show SMILES CN1CCN(CC2Cc3cc(Cl)ccc3O2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552444 (CHEMBL4764535) Show SMILES CN1CCN(CC2Cc3cc(ccc3O2)C(C)(C)C)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50320887 (3-(2-Chloro-6-fluoro-benzyl)-5-(2,4-dichlorobenzyl...) Show SMILES Fc1cccc(Cl)c1CN1C(=O)S\C(=C/c2ccc(Cl)cc2Cl)C1=O Show InChI InChI=1S/C17H9Cl3FNO2S/c18-10-5-4-9(13(20)7-10)6-15-16(23)22(17(24)25-15)8-11-12(19)2-1-3-14(11)21/h1-7H,8H2/b15-6-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...				Bioorg Med Chem 18: 3805-11 (2010) Article DOI: 10.1016/j.bmc.2010.04.045 BindingDB Entry DOI: 10.7270/Q28S4Q24
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524422 (CHEMBL4557635) Show SMILES COc1ccc(cc1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C19H30N2O4/c1-19(2,3)21(23)13-9-7-6-8-12-20-18(22)15-10-11-16(24-4)17(14-15)25-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,20,22)/b21-13-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50544153 (CHEMBL4088476) Show SMILES [H][C@@]1(O[C@@H]1CCCCCCC)C(OC(=O)c1ccc(I)cc1)C(=O)NCCCC |r| Show InChI InChI=1S/C22H32INO4/c1-3-5-7-8-9-10-18-19(27-18)20(21(25)24-15-6-4-2)28-22(26)16-11-13-17(23)14-12-16/h11-14,18-20H,3-10,15H2,1-2H3,(H,24,25)/t18-,19+,20?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	5.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of S£o Carlos Curated by ChEMBL					Assay Description Binding affinity to recombinant human cathepsin K				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115597 BindingDB Entry DOI: 10.7270/Q2P272PZ
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50320886 (3-(2-Bromo-benzyl)-5-(4-methanesulfonyl-benzyliden...) Show SMILES CS(=O)(=O)c1ccc(\C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1 Show InChI InChI=1S/C18H14BrNO4S2/c1-26(23,24)14-8-6-12(7-9-14)10-16-17(21)20(18(22)25-16)11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b16-10-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...				Bioorg Med Chem 18: 3805-11 (2010) Article DOI: 10.1016/j.bmc.2010.04.045 BindingDB Entry DOI: 10.7270/Q28S4Q24
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50544158 (CHEMBL4646253) Show SMILES [H][C@@]1(O[C@@H]1c1ccccc1)C(N(C(=O)c1ccc(I)cc1)C(C)(C)C)C(=O)NCCCC |r| Show InChI InChI=1S/C25H31IN2O3/c1-5-6-16-27-23(29)20(22-21(31-22)17-10-8-7-9-11-17)28(25(2,3)4)24(30)18-12-14-19(26)15-13-18/h7-15,20-22H,5-6,16H2,1-4H3,(H,27,29)/t20?,21-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	9.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of S£o Carlos Curated by ChEMBL					Assay Description Binding affinity to recombinant human cathepsin K				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115597 BindingDB Entry DOI: 10.7270/Q2P272PZ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552443 (CHEMBL4758983) Show SMILES COc1ccc2OC(CN3CCN(C)CC3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552444 (CHEMBL4764535) Show SMILES CN1CCN(CC2Cc3cc(ccc3O2)C(C)(C)C)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552431 (CHEMBL4750456) Show SMILES C(C1Cc2cc(ccc2O1)-c1ccccc1)N1CCN(CC1)c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552432 (CHEMBL4762254) Show SMILES CC(C)(C)c1ccc2OC(CN3CCN(CC3)c3ccccc3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552433 (CHEMBL4753344) Show SMILES C(C1Cc2ccccc2O1)N1CCN(Cc2ccccc2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552437 (CHEMBL4745175) Show SMILES CN1CCN(Cc2cc3ccccc3o2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552438 (CHEMBL4778595) Show SMILES CN1CCN(Cc2ccc3OCCc3c2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552439 (CHEMBL4568949) Show SMILES CN1CCN(CC1)C(=O)c1cc2ccccc2o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50552440 (CHEMBL4746519) Show SMILES O=C(N1CCN(CC1)c1ccccc1)c1cc2ccccc2o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552441 (CHEMBL4747747) Show SMILES C=CCN1CCN(CC2Cc3ccccc3O2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552440 (CHEMBL4746519) Show SMILES O=C(N1CCN(CC1)c1ccccc1)c1cc2ccccc2o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552429 (CHEMBL4752345) Show SMILES C(C1Cc2cc(ccc2O1)-c1ccccc1)N1CCNCC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552438 (CHEMBL4778595) Show SMILES CN1CCN(Cc2ccc3OCCc3c2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552437 (CHEMBL4745175) Show SMILES CN1CCN(Cc2cc3ccccc3o2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552436 (CHEMBL4749654) Show SMILES C=CCN1CCN(CC2Cc3cc(ccc3O2)-c2ccccc2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552435 (CHEMBL4756432) Show SMILES CC(C)(C)c1ccc2OC(CN3CCN(CC=C)CC3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552434 (CHEMBL4747180) Show SMILES COc1ccc2OC(CN3CCN(CC=C)CC3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552433 (CHEMBL4753344) Show SMILES C(C1Cc2ccccc2O1)N1CCN(Cc2ccccc2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552430 (CHEMBL4798369) Show SMILES CN1CCN(CC2Cc3cc(ccc3O2)-c2ccccc2)CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552431 (CHEMBL4750456) Show SMILES C(C1Cc2cc(ccc2O1)-c1ccccc1)N1CCN(CC1)c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50552432 (CHEMBL4762254) Show SMILES CC(C)(C)c1ccc2OC(CN3CCN(CC3)c3ccccc3)Cc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter anal...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115924 BindingDB Entry DOI: 10.7270/Q2833WNJ
					More data for this Ligand-Target Pair

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