Compile Data Set for Download or QSAR

Found 613 hits with Last Name = 'gago' and Initial = 'f'   

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
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM9019 (CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	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 Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM9019 (CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	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 Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50096968 (CHEMBL3580919) Show SMILES COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1 Show InChI InChI=1S/C13H13N3O3/c1-18-9-3-4-11-10(6-9)8(7-14-11)2-5-12-15-16-13(17)19-12/h3-4,6-7,14H,2,5H2,1H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564112 (CHEMBL4797226) Show SMILES COc1ccc2cccc(\C=C\c3n[nH]c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564116 (CHEMBL4796759) Show SMILES COc1ccc2[nH]cc(CC(C)c3n[nH]c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Thymidine kinase 2, mitochondrial (Homo sapiens (Human))	BDBM50314845 (3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccc(Cl)cc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:23.26| Show InChI InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/t15-,16+,17+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt 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
Ghent University Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant mitochondrial thymidine kinase 2 using ATP as substrate by Lineweaver-Burk plotting				J Med Chem 53: 2902-12 (2010) Article DOI: 10.1021/jm901532h BindingDB Entry DOI: 10.7270/Q26D5T47
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50096968 (CHEMBL3580919) Show SMILES COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1 Show InChI InChI=1S/C13H13N3O3/c1-18-9-3-4-11-10(6-9)8(7-14-11)2-5-12-15-16-13(17)19-12/h3-4,6-7,14H,2,5H2,1H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564113 (CHEMBL4794450) Show SMILES COc1cc2cccc(\C=C\c3n[nH]c(=O)o3)c2cc1OC Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564110 (CHEMBL4791901) Show SMILES COc1ccc2[nH]cc(\C=C\C(=O)NCC=C)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564116 (CHEMBL4796759) Show SMILES COc1ccc2[nH]cc(CC(C)c3n[nH]c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564118 (CHEMBL4783454) Show SMILES COc1ccc2[nH]cc(\C=C\c3nn(CC#C)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564119 (CHEMBL4781688) Show SMILES COc1ccc2[nH]cc(\C=C\C(=O)NCC#C)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564110 (CHEMBL4791901) Show SMILES COc1ccc2[nH]cc(\C=C\C(=O)NCC=C)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564119 (CHEMBL4781688) Show SMILES COc1ccc2[nH]cc(\C=C\C(=O)NCC#C)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564118 (CHEMBL4783454) Show SMILES COc1ccc2[nH]cc(\C=C\c3nn(CC#C)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564117 (CHEMBL4783536) Show SMILES COc1ccc2[nH]cc(\C=C\c3n[nH]c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564117 (CHEMBL4783536) Show SMILES COc1ccc2[nH]cc(\C=C\c3n[nH]c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564115 (CHEMBL4794879) Show SMILES CNc1nnc(CCc2c[nH]c3ccc(OC)cc23)o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Thymidine kinase 2, mitochondrial (Homo sapiens (Human))	BDBM50314848 (3'-hexanoylamino-3'-deoxythymidine | CHEMBL1089836) Show SMILES CCCCCC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C16H25N3O5/c1-3-4-5-6-13(21)17-11-7-14(24-12(11)9-20)19-8-10(2)15(22)18-16(19)23/h8,11-12,14,20H,3-7,9H2,1-2H3,(H,17,21)(H,18,22,23)/t11-,12+,14+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Inhibition of thymidine kinase 2				J Med Chem 53: 2902-12 (2010) Article DOI: 10.1021/jm901532h BindingDB Entry DOI: 10.7270/Q26D5T47
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50612874 (CHEMBL5269349) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	UniChem		200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564124 (CHEMBL4793947) Show SMILES COc1ccc2[nH]cc(CCc3nn(CC4CCC4)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564112 (CHEMBL4797226) Show SMILES COc1ccc2cccc(\C=C\c3n[nH]c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564111 (CHEMBL4797429) Show SMILES COc1ccc2CCC=C(\C=C\c3n[nH]c(=O)o3)c2c1 |t:8| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Thymidine kinase 2, mitochondrial (Homo sapiens (Human))	BDBM50200995 (1-[6-[1,1-(diphenyl)-1-(4-pyridyl)methoxy]hexyl]th...) Show SMILES Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O Show InChI InChI=1S/C29H31N3O3/c1-23-22-32(28(34)31-27(23)33)20-10-2-3-11-21-35-29(24-12-6-4-7-13-24,25-14-8-5-9-15-25)26-16-18-30-19-17-26/h4-9,12-19,22H,2-3,10-11,20-21H2,1H3,(H,31,33,34)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Química Médica (C.S.I.C.) Curated by ChEMBL					Assay Description Inhibition of TK2				J Med Chem 49: 7766-73 (2006) Article DOI: 10.1021/jm0610550 BindingDB Entry DOI: 10.7270/Q2K073XW
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564123 (CHEMBL4787595) Show SMILES CCCCCCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564114 (CHEMBL4787877) Show SMILES COc1ccc2[nH]cc(CCc3nn(CCCc4ccccc4)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564120 (CHEMBL4778192) Show SMILES COc1ccc2[nH]cc(CCc3nn(CC4CCCC4)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Thymidine kinase 2, mitochondrial (Homo sapiens (Human))	BDBM50314845 (3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccc(Cl)cc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:23.26| Show InChI InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/t15-,16+,17+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Uncompetitive inhibition of human recombinant mitochondrial thymidine kinase 2 using thymidine as substrate by Lineweaver-Burk plotting				J Med Chem 53: 2902-12 (2010) Article DOI: 10.1021/jm901532h BindingDB Entry DOI: 10.7270/Q26D5T47
					More data for this Ligand-Target Pair
Thymidine kinase 2, mitochondrial (Homo sapiens (Human))	BDBM50118490 (1-[(Z)-4-(triphenylmethoxy)-2-butenyl]thymine | 5-...) Show SMILES Cc1cn(C\C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O Show InChI InChI=1S/C28H26N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21H,19-20H2,1H3,(H,29,31,32)/b12-11-	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Química Médica (C.S.I.C.) Curated by ChEMBL					Assay Description Inhibition of TK2				J Med Chem 49: 7766-73 (2006) Article DOI: 10.1021/jm0610550 BindingDB Entry DOI: 10.7270/Q2K073XW
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as overall apparent inhibition constant in presence of 12.5 uM TS2 by DTNB-reagent based ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as overall apparent inhibition constant in presence of 6.2 uM TS2 by DTNB-reagent based s...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564122 (CHEMBL4792353) Show SMILES CCCCCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564115 (CHEMBL4794879) Show SMILES CNc1nnc(CCc2c[nH]c3ccc(OC)cc23)o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564124 (CHEMBL4793947) Show SMILES COc1ccc2[nH]cc(CCc3nn(CC4CCC4)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as overall apparent inhibition constant in presence of 3.1 uM TS2 by DTNB-reagent based s...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564114 (CHEMBL4787877) Show SMILES COc1ccc2[nH]cc(CCc3nn(CCCc4ccccc4)c(=O)o3)c2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as overall apparent inhibition constant in presence of 25 uM TS2 by DTNB-reagent based sp...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50564113 (CHEMBL4794450) Show SMILES COc1cc2cccc(\C=C\c3n[nH]c(=O)o3)c2cc1OC Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50612874 (CHEMBL5269349) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	UniChem		1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as overall apparent inhibition constant in presence of 100 uM TS2 by DTNB-reagent based s...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as overall apparent inhibition constant in presence of 50 uM TS2 by DTNB-reagent based sp...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50599425 (CHEMBL5170383) Show SMILES [Br-].CCc1cc2c3ccc(Br)n3c3cc(Cl)ccc3[n+]2nc1CC Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.83E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113915 BindingDB Entry DOI: 10.7270/Q2PG1WS3
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 100 uM TS2 by DTNB-...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD 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
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 12.5 uM TS2 by DTNB...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 6.2 uM TS2 by DTNB-...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50612872 (CHEMBL5284653) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	UniChem		7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 25 uM TS2 by DTNB-r...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 3.1 uM TS2 by DTNB-...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Trypanothione reductase (Leishmania infantum)	BDBM50571699 (CHEMBL4855840) Show SMILES OC(=O)C(F)(F)F.NCCCCc1cn(nn1)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c(OCCN2CCNC2=O)c1 Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Leishmania infantum TryR assessed as apparent inhibition constant for initial EI complex in presence of 50 uM TS2 by DTNB-r...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00206 BindingDB Entry DOI: 10.7270/Q24T6P4G
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50564121 (CHEMBL4794019) Show SMILES CCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O 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 [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112090 BindingDB Entry DOI: 10.7270/Q2P272WN
					More data for this Ligand-Target Pair

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