Compile Data Set for Download or QSAR

Found 370 hits with Last Name = 'sadiq' and Initial = 'a'   

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
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
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
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))	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
Acetylcholinesterase (Homo sapiens (Human))	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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition ...				Bioorg Med Chem 25: 100-106 (2017) Article DOI: 10.1016/j.bmc.2016.10.016 BindingDB Entry DOI: 10.7270/Q2B85B3V
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 m...				Bioorg Med Chem 26: 3696-3706 (2018) Article DOI: 10.1016/j.bmc.2018.05.050 BindingDB Entry DOI: 10.7270/Q2V69N32
					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
Cholinesterase (Homo sapiens (Human))	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	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	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine chloride as substrate incubated for 10 mins followed by substrate addit...				Bioorg Med Chem 25: 100-106 (2017) Article DOI: 10.1016/j.bmc.2016.10.016 BindingDB Entry DOI: 10.7270/Q2B85B3V
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 m...				Bioorg Med Chem 26: 3696-3706 (2018) Article DOI: 10.1016/j.bmc.2018.05.050 BindingDB Entry DOI: 10.7270/Q2V69N32
					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

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