Compile Data Set for Download or QSAR

Found 388 hits with Last Name = 'rashid' and Initial = 'u'   

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
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
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
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
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
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
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
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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562451 (CHEMBL4763597) Show SMILES OC(=O)C1CCN(CC1)C(=O)c1ccc(Nc2cnc3cc(ccc3n2)C(F)(F)F)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.60E+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
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562453 (CHEMBL4783402) Show SMILES CCOC(=O)c1nc2ccccc2nc1Nc1ccc(cc1)C(=O)N1CCC(CC1C(=O)OC)C(=O)OC Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.50E+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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR				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)
Estrogen receptor (Homo sapiens (Human))	BDBM50593572 (CHEMBL5198631) Show SMILES CN1C2=C(C(N(CCN(CCO)CCO)C1=O)c1ccc(cc1)C(F)(F)F)C(=O)c1ccccc21 |c:2| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128668 BindingDB Entry DOI: 10.7270/Q2W95F6R
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128668 BindingDB Entry DOI: 10.7270/Q2W95F6R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human DHFR 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)
Estrogen receptor (Homo sapiens (Human))	BDBM50593577 (CHEMBL5176445) Show SMILES CN1C2=C(C(NC1=O)c1ccc(OCCN(CCO)CCO)cc1)C(=O)c1ccccc21 |c:2| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128668 BindingDB Entry DOI: 10.7270/Q2W95F6R
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50606999 (CHEMBL5219078) Show SMILES C\C(=N/NCN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)c1cccs1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50606995 (CHEMBL5220624) Show SMILES C\C(=N/NCCCN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)c1cccs1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562445 (CHEMBL4748139) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human DHFR 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))	BDBM50606998 (CHEMBL5219886) Show SMILES C\C(=N/NCN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)c1ccncc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50274904 (CHEMBL4129617) Show SMILES Br.Clc1c(CN2CCNC2=N)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C8H10ClN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-3H2,(H2,10,11)(H2,12,13,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Imam Abdulrahman Bin Faisal University Curated by ChEMBL					Assay Description Inhibition of thymidine phosphorylase (unknown origin)				Bioorg Med Chem 26: 3654-3663 (2018) Article DOI: 10.1016/j.bmc.2018.05.046 BindingDB Entry DOI: 10.7270/Q22V2JKV
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50593569 (CHEMBL5199635) Show SMILES CN1C2=C(C(N(CCN3CCNCC3)C1=O)c1ccc(cc1)C(F)(F)F)C(=O)c1ccccc21 |c:2| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128668 BindingDB Entry DOI: 10.7270/Q2W95F6R
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562454 (CHEMBL533684 | TCMDC-141974) Show SMILES Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)ccc2n1 Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					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	n/a	n/a	30	n/a	n/a	n/a	n/a	8.0	n/a
Hazara University					Assay Description The synthesized compounds (each separately) were dissolved in a mixture of DMSO (1 ml) and methanol (9 ml) and then diluted in KH2PO4/K2HPO4 buffer (...				Bioorg Chem 69: 91-101 (2016) Article DOI: 10.1016/j.bioorg.2016.10.002 BindingDB Entry DOI: 10.7270/Q2X34W8W
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562450 (CHEMBL4757974) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(cc1)C(=O)NC(Cc1cc2ccccc2[nH]1)C(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human DHFR 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))	BDBM19187 ((2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl...) Show SMILES [H][C@@](C)(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O |r| Show InChI InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					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		n/a	n/a	30	n/a	n/a	n/a	n/a	8.0	30
University of Sargodha					Assay Description AChE and BChE inhibitory assay was carried out by following Ellman's methodology [Ellman et al., Biochem. Pharmacol., 7:88-95] using AChE (Electric e...				Bioorg Chem 72: 256-267 (2017) BindingDB Entry DOI: 10.7270/Q23B5Z1X
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20079 (5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...) Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Imam Abdulrahman Bin Faisal University Curated by ChEMBL					Assay Description Inhibition of human placenta thymidine phosphorylase using [6-3H]dThd as substrate after 5 mins by scintillation counting method				Bioorg Med Chem 26: 3654-3663 (2018) Article DOI: 10.1016/j.bmc.2018.05.046 BindingDB Entry DOI: 10.7270/Q22V2JKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562443 (CHEMBL4759800) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(cc1)C(=O)NC(C(C)C)C(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human DHFR 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))	BDBM50606996 (CHEMBL5219890) Show SMILES O=C1S\C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1CCCNCC#C Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Estrogen receptor (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128668 BindingDB Entry DOI: 10.7270/Q2W95F6R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50606994 (CHEMBL5220446) Show SMILES C\C(=N/NCCCN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)c1ccncc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Cytochrome c oxidase subunit 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followe...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.111863 BindingDB Entry DOI: 10.7270/Q27S7SFQ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50593570 (CHEMBL5175759) Show SMILES CN1CCN(CCN2C(C3=C(N(C)C2=O)c2ccccc2C3=O)c2ccc(cc2)C(F)(F)F)CC1 |c:9| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128668 BindingDB Entry DOI: 10.7270/Q2W95F6R
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50169955 (3-(2-Amino-ethyl)-5-[1-(4-ethoxy-phenyl)-meth-(Z)-...) Show SMILES CCOc1ccc(\C=C2/SC(=O)N(CCN)C2=O)cc1 Show InChI InChI=1S/C14H16N2O3S/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12/h3-6,9H,2,7-8,15H2,1H3/b12-9-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562444 (CHEMBL4783671) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human DHFR 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))	BDBM50606997 (CHEMBL5219309) Show SMILES [O-][N+](=O)c1ccc(\C=C2\SC(=O)N(CCCNCC#C)C2=O)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562449 (CHEMBL4745475) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(CCC(O)=O)C(O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5...				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))	BDBM50607001 (CHEMBL5219355) Show SMILES [O-][N+](=O)c1ccc(\C=C2\SC(=O)N(CNCC#C)C2=O)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50607000 (CHEMBL5219373) Show SMILES O=C1S\C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CNCC#C Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562446 (CHEMBL4752301) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(CC(C)C)C(O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5...				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))	BDBM50607003 (CHEMBL5220045) Show SMILES O=C1S\C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CN1CCN(CC#C)CC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	137	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562448 (CHEMBL4779765) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1ccccc1)C(O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM198155 (2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin...) Show SMILES CC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=NC1c1ccccc1 |c:3,19| Show InChI InChI=1S/C21H21N3O2S/c1-14-19(15(2)25)20(16-9-5-3-6-10-16)24-21(22-14)27-13-18(26)23-17-11-7-4-8-12-17/h3-12,20H,13H2,1-2H3,(H,22,24)(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	8.0	n/a
Hazara University					Assay Description The synthesized compounds (each separately) were dissolved in a mixture of DMSO (1 ml) and methanol (9 ml) and then diluted in KH2PO4/K2HPO4 buffer (...				Bioorg Chem 69: 91-101 (2016) Article DOI: 10.1016/j.bioorg.2016.10.002 BindingDB Entry DOI: 10.7270/Q2X34W8W
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562447 (CHEMBL4761589) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1cc2ccccc2[nH]1)C(O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562442 (CHEMBL4748158) Show SMILES CC1=C(C(NC(=O)N1)c1ccc(Cl)cc1)C(=O)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |t:1| Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5...				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))	BDBM50324737 (3-(2-aminoethyl)-5-(4-(dimethylamino)benzylidene)t...) Show SMILES CN(C)c1ccc(\C=C2/SC(=O)N(CCN)C2=O)cc1 Show InChI InChI=1S/C14H17N3O2S/c1-16(2)11-5-3-10(4-6-11)9-12-13(18)17(8-7-15)14(19)20-12/h3-6,9H,7-8,15H2,1-2H3/b12-9-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	195	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562445 (CHEMBL4748139) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5...				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))	BDBM50103636 (ADD-3878 | CHEBI:64227 | Ciglitazone | U-63287) Show SMILES CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 Show InChI InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	225	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50607002 (CHEMBL5219976) Show SMILES [O-][N+](=O)c1ccc(\C=C2\SC(=O)N(CN3CCN(CC#C)CC3)C2=O)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128994 BindingDB Entry DOI: 10.7270/Q2N3021T
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-v...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.111863 BindingDB Entry DOI: 10.7270/Q27S7SFQ
					More data for this Ligand-Target Pair

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