Compile Data Set for Download or QSAR

Found 463 hits with Last Name = 'shah' and Initial = 'n'   

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
Adenosine deaminase (Homo sapiens (Human))	BDBM50367032 (COFORMYCIN) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |r,c:18| Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of adenosine deaminase				Bioorg Med Chem Lett 22: 7214-8 (2012) Article DOI: 10.1016/j.bmcl.2012.09.053 BindingDB Entry DOI: 10.7270/Q2MC916H
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22925 ((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17| Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of adenosine deaminase				Bioorg Med Chem Lett 22: 7214-8 (2012) Article DOI: 10.1016/j.bmcl.2012.09.053 BindingDB Entry DOI: 10.7270/Q2MC916H
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123830 (4,5-dibromo-N'-(4-chlorobenzylidene)-1-methyl-...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(Cl)cc1 |w:11.11| Show InChI InChI=1S/C13H10Br2ClN3O/c1-19-11(6-10(14)12(19)15)13(20)18-17-7-8-2-4-9(16)5-3-8/h2-7H,1H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	-33.7	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123825 (4,5-dibromo-N'-[(4-fluorophenyl)methylidene]-1...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(F)cc1 |w:11.11| Show InChI InChI=1S/C13H10Br2FN3O/c1-19-11(6-10(14)12(19)15)13(20)18-17-7-8-2-4-9(16)5-3-8/h2-7H,1H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.40E+3	-33.4	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123833 (4,5-dibromo-N'-(2,4-dichlorobenzylidene)-1-met...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(Cl)cc1Cl |w:11.11| Show InChI InChI=1S/C13H9Br2Cl2N3O/c1-20-11(5-9(14)12(20)15)13(21)19-18-6-7-2-3-8(16)4-10(7)17/h2-6H,1H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.60E+3	-33.2	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123832 (4,5-dibromo-N'-(4-methoxybenzylidene)-1-methyl...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)n2C)cc1 |w:7.7| Show InChI InChI=1S/C14H13Br2N3O2/c1-19-12(7-11(15)13(19)16)14(20)18-17-8-9-3-5-10(21-2)6-4-9/h3-8H,1-2H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.90E+3	-32.9	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123823 (4,5-dibromo-N'-[(2,4-dichlorophenyl)methyliden...) Show SMILES Clc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)c(Cl)c1 |w:6.6| Show InChI InChI=1S/C12H7Br2Cl2N3O/c13-8-4-10(18-11(8)14)12(20)19-17-5-6-1-2-7(15)3-9(6)16/h1-5,18H,(H,19,20)/b17-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.10E+3	-32.7	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123831 (4,5-dibromo-N'-(3,4-dimethoxybenzylidene)-1-me...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)n2C)cc1OC |w:7.7| Show InChI InChI=1S/C15H15Br2N3O3/c1-20-11(7-10(16)14(20)17)15(21)19-18-8-9-4-5-12(22-2)13(6-9)23-3/h4-8H,1-3H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.40E+3	-32.5	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123828 (4,5-dibromo-N'-(2,6-dichlorobenzylidene)-1-met...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1c(Cl)cccc1Cl |w:11.11| Show InChI InChI=1S/C13H9Br2Cl2N3O/c1-20-11(5-8(14)12(20)15)13(21)19-18-6-7-9(16)3-2-4-10(7)17/h2-6H,1H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	-32.1	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123820 (4,5-dibromo-N'-[(4-chlorophenyl)methylidene]-1...) Show SMILES Clc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:6.6| Show InChI InChI=1S/C12H8Br2ClN3O/c13-9-5-10(17-11(9)14)12(19)18-16-6-7-1-3-8(15)4-2-7/h1-6,17H,(H,18,19)/b16-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	-32.1	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50398388 (CHEMBL2178604) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)	KEGG UniProtKB/SwissProt 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
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123824 (4,5-dibromo-N'-(2-hydroxybenzylidene)-1-methyl...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccccc1O |w:11.11| Show InChI InChI=1S/C13H11Br2N3O2/c1-18-10(6-9(14)12(18)15)13(20)17-16-7-8-4-2-3-5-11(8)19/h2-7,19H,1H3,(H,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.70E+3	-31.6	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123815 (4,5-dibromo-N'-(4-fluorobenzylidene)-1H-pyrrol...) Show SMILES Fc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:6.6| Show InChI InChI=1S/C12H8Br2FN3O/c13-9-5-10(17-11(9)14)12(19)18-16-6-7-1-3-8(15)4-2-7/h1-6,17H,(H,18,19)/b16-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.10E+3	-31.4	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123818 (4,5-dibromo-N'-(2,6-dichlorobenzylidene)-1Hpyr...) Show SMILES Clc1cccc(Cl)c1C=NNC(=O)c1cc(Br)c(Br)[nH]1 |w:9.10| Show InChI InChI=1S/C12H7Br2Cl2N3O/c13-7-4-10(18-11(7)14)12(20)19-17-5-6-8(15)2-1-3-9(6)16/h1-5,18H,(H,19,20)/b17-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.20E+3	-31.4	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123829 (4,5-dibromo-N'-(3,4-dihydroxybenzylidene)-1-me...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(O)c(O)c1 |w:11.11| Show InChI InChI=1S/C13H11Br2N3O3/c1-18-9(5-8(14)12(18)15)13(21)17-16-6-7-2-3-10(19)11(20)4-7/h2-6,19-20H,1H3,(H,17,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.10E+3	-31.0	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123822 (4,5-dibromo-N'-(4-methoxybenzylidene)-1Hpyrrol...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:7.7| Show InChI InChI=1S/C13H11Br2N3O2/c1-20-9-4-2-8(3-5-9)7-16-18-13(19)11-6-10(14)12(15)17-11/h2-7,17H,1H3,(H,18,19)/b16-7+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.55E+3	-30.8	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123826 (4,5-dibromo-1-methyl-N'-(4-nitrobenzylidene)-1...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(cc1)[N+]([O-])=O |w:11.11| Show InChI InChI=1S/C13H10Br2N4O3/c1-18-11(6-10(14)12(18)15)13(20)17-16-7-8-2-4-9(5-3-8)19(21)22/h2-7H,1H3,(H,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.90E+3	-30.6	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123827 (4,5-dibromo-N'-(4-hydroxybenzylidene)-1-methyl...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(O)cc1 |w:11.11| Show InChI InChI=1S/C13H11Br2N3O2/c1-18-11(6-10(14)12(18)15)13(20)17-16-7-8-2-4-9(19)5-3-8/h2-7,19H,1H3,(H,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.10E+3	-30.6	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123814 (4,5-dibromo-N'-(2-hydroxybenzylidene)-1H-pyrro...) Show SMILES Oc1ccccc1C=NNC(=O)c1cc(Br)c(Br)[nH]1 |w:8.9| Show InChI InChI=1S/C12H9Br2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.90E+3	-30.0	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123823 (4,5-dibromo-N'-[(2,4-dichlorophenyl)methyliden...) Show SMILES Clc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)c(Cl)c1 |w:6.6| Show InChI InChI=1S/C12H7Br2Cl2N3O/c13-8-4-10(18-11(8)14)12(20)19-17-5-6-1-2-7(15)3-9(6)16/h1-5,18H,(H,19,20)/b17-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.40E+3	-29.8	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50398388 (CHEMBL2178604) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123821 (4,5-dibromo-N'-(3,4-dimethoxybenzylidene)-1Hpy...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1OC |w:7.7| Show InChI InChI=1S/C14H13Br2N3O3/c1-21-11-4-3-8(5-12(11)22-2)7-17-19-14(20)10-6-9(15)13(16)18-10/h3-7,18H,1-2H3,(H,19,20)/b17-7+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.13E+4	-29.4	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123828 (4,5-dibromo-N'-(2,6-dichlorobenzylidene)-1-met...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1c(Cl)cccc1Cl |w:11.11| Show InChI InChI=1S/C13H9Br2Cl2N3O/c1-20-11(5-8(14)12(20)15)13(21)19-18-6-7-9(16)3-2-4-10(7)17/h2-6H,1H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.23E+4	-29.2	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123820 (4,5-dibromo-N'-[(4-chlorophenyl)methylidene]-1...) Show SMILES Clc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:6.6| Show InChI InChI=1S/C12H8Br2ClN3O/c13-9-5-10(17-11(9)14)12(19)18-16-6-7-1-3-8(15)4-2-7/h1-6,17H,(H,18,19)/b16-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.25E+4	-29.1	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123833 (4,5-dibromo-N'-(2,4-dichlorobenzylidene)-1-met...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(Cl)cc1Cl |w:11.11| Show InChI InChI=1S/C13H9Br2Cl2N3O/c1-20-11(5-9(14)12(20)15)13(21)19-18-6-7-2-3-8(16)4-10(7)17/h2-6H,1H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.29E+4	-29.0	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123827 (4,5-dibromo-N'-(4-hydroxybenzylidene)-1-methyl...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(O)cc1 |w:11.11| Show InChI InChI=1S/C13H11Br2N3O2/c1-18-11(6-10(14)12(18)15)13(20)17-16-7-8-2-4-9(19)5-3-8/h2-7,19H,1H3,(H,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.33E+4	-29.0	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123832 (4,5-dibromo-N'-(4-methoxybenzylidene)-1-methyl...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)n2C)cc1 |w:7.7| Show InChI InChI=1S/C14H13Br2N3O2/c1-19-12(7-11(15)13(19)16)14(20)18-17-8-9-3-5-10(21-2)6-4-9/h3-8H,1-2H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.38E+4	-28.9	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123816 (4,5-dibromo-N'-(4-nitrobenzylidene)-1H-pyrrole...) Show SMILES [O-][N+](=O)c1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:8.8| Show InChI InChI=1S/C12H8Br2N4O3/c13-9-5-10(16-11(9)14)12(19)17-15-6-7-1-3-8(4-2-7)18(20)21/h1-6,16H,(H,17,19)/b15-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.44E+4	-28.7	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123817 (4,5-dibromo-N'-(4-hydroxybenzylidene)-1H-pyrro...) Show SMILES Oc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:6.6| Show InChI InChI=1S/C12H9Br2N3O2/c13-9-5-10(16-11(9)14)12(19)17-15-6-7-1-3-8(18)4-2-7/h1-6,16,18H,(H,17,19)/b15-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.59E+4	-28.5	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Guanine deaminase (Homo sapiens (Human))	BDBM50378883 (CHEMBL1645489) Show SMILES OCC1(NC(=O)OCc2ccccc2)NC(=O)c2ncn(Cc3ccccc3)c2NC1=O Show InChI InChI=1S/C22H21N5O5/c28-13-22(26-21(31)32-12-16-9-5-2-6-10-16)20(30)24-18-17(19(29)25-22)23-14-27(18)11-15-7-3-1-4-8-15/h1-10,14,28H,11-13H2,(H,24,30)(H,25,29)(H,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of guanase by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 21: 756-9 (2011) Article DOI: 10.1016/j.bmcl.2010.11.109 BindingDB Entry DOI: 10.7270/Q2XK8GJV
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562452 (CHEMBL4776197) Show SMILES Nc1cc(cc2nc(c(Nc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)nc12)-c1ccccc1)C(F)(F)F Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123819 (4,5-dibromo-N'-(3,4-dihydroxybenzylidene)-1Hpy...) Show SMILES Oc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1O |w:6.6| Show InChI InChI=1S/C12H9Br2N3O3/c13-7-4-8(16-11(7)14)12(20)17-15-5-6-1-2-9(18)10(19)3-6/h1-5,16,18-19H,(H,17,20)/b15-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.73E+4	-28.3	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123829 (4,5-dibromo-N'-(3,4-dihydroxybenzylidene)-1-me...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(O)c(O)c1 |w:11.11| Show InChI InChI=1S/C13H11Br2N3O3/c1-18-9(5-8(14)12(18)15)13(21)17-16-6-7-2-3-10(19)11(20)4-7/h2-6,19-20H,1H3,(H,17,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.04E+4	-27.8	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123818 (4,5-dibromo-N'-(2,6-dichlorobenzylidene)-1Hpyr...) Show SMILES Clc1cccc(Cl)c1C=NNC(=O)c1cc(Br)c(Br)[nH]1 |w:9.10| Show InChI InChI=1S/C12H7Br2Cl2N3O/c13-7-4-10(18-11(7)14)12(20)19-17-5-6-8(15)2-1-3-9(6)16/h1-5,18H,(H,19,20)/b17-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.05E+4	-27.8	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123822 (4,5-dibromo-N'-(4-methoxybenzylidene)-1Hpyrrol...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:7.7| Show InChI InChI=1S/C13H11Br2N3O2/c1-20-9-4-2-8(3-5-9)7-16-18-13(19)11-6-10(14)12(15)17-11/h2-7,17H,1H3,(H,18,19)/b16-7+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.12E+4	-27.7	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123831 (4,5-dibromo-N'-(3,4-dimethoxybenzylidene)-1-me...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)n2C)cc1OC |w:7.7| Show InChI InChI=1S/C15H15Br2N3O3/c1-20-11(7-10(16)14(20)17)15(21)19-18-8-9-4-5-12(22-2)13(6-9)23-3/h4-8H,1-3H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.17E+4	-27.7	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123824 (4,5-dibromo-N'-(2-hydroxybenzylidene)-1-methyl...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccccc1O |w:11.11| Show InChI InChI=1S/C13H11Br2N3O2/c1-18-10(6-9(14)12(18)15)13(20)17-16-7-8-4-2-3-5-11(8)19/h2-7,19H,1H3,(H,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.28E+4	-27.6	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562453 (CHEMBL4783402) Show SMILES CCOC(=O)c1nc2ccccc2nc1Nc1ccc(cc1)C(=O)N1CCC(CC1C(=O)OC)C(=O)OC Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123815 (4,5-dibromo-N'-(4-fluorobenzylidene)-1H-pyrrol...) Show SMILES Fc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:6.6| Show InChI InChI=1S/C12H8Br2FN3O/c13-9-5-10(17-11(9)14)12(19)18-16-6-7-1-3-8(15)4-2-7/h1-6,17H,(H,18,19)/b16-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.45E+4	-27.4	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123821 (4,5-dibromo-N'-(3,4-dimethoxybenzylidene)-1Hpy...) Show SMILES COc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1OC |w:7.7| Show InChI InChI=1S/C14H13Br2N3O3/c1-21-11-4-3-8(5-12(11)22-2)7-17-19-14(20)10-6-9(15)13(16)18-10/h3-7,18H,1-2H3,(H,19,20)/b17-7+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.61E+4	-27.2	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123830 (4,5-dibromo-N'-(4-chlorobenzylidene)-1-methyl-...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(Cl)cc1 |w:11.11| Show InChI InChI=1S/C13H10Br2ClN3O/c1-19-11(6-10(14)12(19)15)13(20)18-17-7-8-2-4-9(16)5-3-8/h2-7H,1H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.69E+4	-27.1	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123814 (4,5-dibromo-N'-(2-hydroxybenzylidene)-1H-pyrro...) Show SMILES Oc1ccccc1C=NNC(=O)c1cc(Br)c(Br)[nH]1 |w:8.9| Show InChI InChI=1S/C12H9Br2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.78E+4	-26.3	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123825 (4,5-dibromo-N'-[(4-fluorophenyl)methylidene]-1...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(F)cc1 |w:11.11| Show InChI InChI=1S/C13H10Br2FN3O/c1-19-11(6-10(14)12(19)15)13(20)18-17-7-8-2-4-9(16)5-3-8/h2-7H,1H3,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.81E+4	-26.2	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562451 (CHEMBL4763597) Show SMILES OC(=O)C1CCN(CC1)C(=O)c1ccc(Nc2cnc3cc(ccc3n2)C(F)(F)F)cc1 Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM123826 (4,5-dibromo-1-methyl-N'-(4-nitrobenzylidene)-1...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NN=Cc1ccc(cc1)[N+]([O-])=O |w:11.11| Show InChI InChI=1S/C13H10Br2N4O3/c1-18-11(6-10(14)12(18)15)13(20)17-16-7-8-2-4-9(5-3-8)19(21)22/h2-7H,1H3,(H,17,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.05E+4	-26.1	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123817 (4,5-dibromo-N'-(4-hydroxybenzylidene)-1H-pyrro...) Show SMILES Oc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 |w:6.6| Show InChI InChI=1S/C12H9Br2N3O2/c13-9-5-10(16-11(9)14)12(19)17-15-6-7-1-3-8(18)4-2-7/h1-6,16,18H,(H,17,19)/b15-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.26E+4	-26.0	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM123819 (4,5-dibromo-N'-(3,4-dihydroxybenzylidene)-1Hpy...) Show SMILES Oc1ccc(C=NNC(=O)c2cc(Br)c(Br)[nH]2)cc1O |w:6.6| Show InChI InChI=1S/C12H9Br2N3O3/c13-7-4-8(16-11(7)14)12(20)17-15-5-6-1-2-9(18)10(19)3-6/h1-5,16,18-19H,(H,17,20)/b15-5+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.48E+4	-25.8	n/a	n/a	n/a	n/a	n/a	7.4	37
University of KwaZulu-Natal					Assay Description The reaction mixtures (200 uL), containing recombinant human MAO-A or MAO-B (5 ug/mL) and the test compounds in potassium phosphate buffer (100 mM; p...				Chem Biol Drug Des 84: 593-602 (2014) Article DOI: 10.1111/cbdd.12352 BindingDB Entry DOI: 10.7270/Q2RB738C
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562452 (CHEMBL4776197) Show SMILES Nc1cc(cc2nc(c(Nc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)nc12)-c1ccccc1)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair

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