Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'tiwari' and Initial = 's'   

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
Aurora kinase A (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50600442 (CHEMBL5200042) Show SMILES CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1)c1ccn[nH]1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50600442 (CHEMBL5200042) Show SMILES CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1)c1ccn[nH]1 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	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50600441 (CHEMBL5180210) Show SMILES CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1)c1scnc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50600443 (CHEMBL5173220) Show SMILES CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1)c1ccc[nH]1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50600441 (CHEMBL5180210) Show SMILES CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1)c1scnc1C 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	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50600443 (CHEMBL5173220) Show SMILES CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1)c1ccc[nH]1 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	42	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128747 BindingDB Entry DOI: 10.7270/Q2FF3XDT
					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	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Homo sapiens (Human))	BDBM50491950 (CHEMBL2386692) Show SMILES [H][C@]12C[C@H](N(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](O)Cc3ccc(O)cc3)[C@@]1([H])C[C@H](O)CC2)C(=O)NCCCCNC(N)=N |r| Show InChI InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24+,25-,26-,27-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	821	n/a	n/a	n/a	n/a	n/a	n/a
Tel-Aviv University Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				J Nat Prod 76: 1187-90 (2013) Article DOI: 10.1021/np4001152 BindingDB Entry DOI: 10.7270/Q2X069ZJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567300 (CHEMBL4866457) Show SMILES COc1cc(\C=C\C(=O)NCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)ccc1O 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	840	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM22984 ((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r| Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Prof John Barnabas Post Graduate School of Biological Studies Curated by ChEMBL					Assay Description Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agaro...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127246 BindingDB Entry DOI: 10.7270/Q2WQ07CR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567299 (CHEMBL4869703) Show SMILES COc1ccc2[nH]cc(CCNC(=O)CNC(=O)\C=C\c3ccc(O)c(OC)c3)c2c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50543963 (CHEMBL4636680) Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc2c(c1)oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C24H21NO4S/c1-15-11-16(2)24(17(3)12-15)30(27,28)25-19-9-10-20-21(26)14-22(29-23(20)13-19)18-7-5-4-6-8-18/h4-14,25H,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	980	n/a	n/a	n/a	n/a	n/a	n/a
Prof John Barnabas Post Graduate School of Biological Studies Curated by ChEMBL					Assay Description Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agaro...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127246 BindingDB Entry DOI: 10.7270/Q2WQ07CR
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM22984 ((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r| Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	990	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127916 BindingDB Entry DOI: 10.7270/Q2VQ36GH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50242053 (6,8-didec-(1Z)-enyl-5,7-dimethyl-2,3-dihydro-1H-in...) Show SMILES CCCCCCCC\C=C/c1c2CCC[n+]2c(C)c(\C=C/CCCCCCCC)c1C Show InChI InChI=1S/C30H50N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h19-20,22-23H,5-18,21,24-25H2,1-4H3/q+1/b22-19-,23-20-	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]gp-120 from human CCR5 receptor expressed in CHO cells				J Nat Prod 67: 1036-8 (2004) Article DOI: 10.1021/np049974l BindingDB Entry DOI: 10.7270/Q29Z94P3
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567299 (CHEMBL4869703) Show SMILES COc1ccc2[nH]cc(CCNC(=O)CNC(=O)\C=C\c3ccc(O)c(OC)c3)c2c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567300 (CHEMBL4866457) Show SMILES COc1cc(\C=C\C(=O)NCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567298 (CHEMBL4854322) Show SMILES COc1cc(\C=C\C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)ccc1O 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	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50543962 (CHEMBL4642846) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1ccc2c(c1)oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C23H19NO6S/c1-28-20-11-9-17(13-23(20)29-2)31(26,27)24-16-8-10-18-19(25)14-21(30-22(18)12-16)15-6-4-3-5-7-15/h3-14,24H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
Prof John Barnabas Post Graduate School of Biological Studies Curated by ChEMBL					Assay Description Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agaro...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127246 BindingDB Entry DOI: 10.7270/Q2WQ07CR
					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	2.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567296 (CHEMBL4848548) Show SMILES COc1cccc(NC(=O)CCNC(=O)\C=C\c2ccc(O)c(OC)c2)c1 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	2.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50491951 (CHEMBL2386691) Show SMILES [H][C@]12C[C@H](N(C(=O)[C@H](NC(=O)[C@@H](O)Cc3ccc(O)c(Cl)c3)[C@@H](C)CC)[C@@]1([H])C[C@H](O)CC2)C(=O)NCCCCNC(N)=N |r| Show InChI InChI=1S/C29H45ClN6O6/c1-3-16(2)25(35-27(41)24(39)13-17-6-9-23(38)20(30)12-17)28(42)36-21-15-19(37)8-7-18(21)14-22(36)26(40)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-39H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,18-,19+,21-,22-,24-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tel-Aviv University Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				J Nat Prod 76: 1187-90 (2013) Article DOI: 10.1021/np4001152 BindingDB Entry DOI: 10.7270/Q2X069ZJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567298 (CHEMBL4854322) Show SMILES COc1cc(\C=C\C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50491948 (CHEMBL2386693) Show SMILES [H][C@]12C[C@H](N(C(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)Cc3ccc(O)c(Br)c3)[C@@]1([H])C[C@H](O)CC2)C(=O)NCCCCNC(N)=N |r| Show InChI InChI=1S/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tel-Aviv University Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				J Nat Prod 76: 1187-90 (2013) Article DOI: 10.1021/np4001152 BindingDB Entry DOI: 10.7270/Q2X069ZJ
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50491949 (CHEMBL2386694) Show SMILES [H][C@]12C[C@H](N(C(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)Cc3ccc(O)c(Cl)c3)[C@@]1([H])C[C@H](O)CC2)C(=O)NCCCCNC(N)=N |r| Show InChI InChI=1S/C29H45ClN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tel-Aviv University Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				J Nat Prod 76: 1187-90 (2013) Article DOI: 10.1021/np4001152 BindingDB Entry DOI: 10.7270/Q2X069ZJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567297 (CHEMBL4856181) Show SMILES COc1cc(\C=C\C(=O)NCCC(=O)Nc2ccc(Cl)cc2)ccc1O 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	5.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50564501 (CHEMBL4799941) Show SMILES COc1cc(\C=C\C(=O)NCC(=O)Nc2ccc3[nH]ccc3c2)ccc1O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.74E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567297 (CHEMBL4856181) Show SMILES COc1cc(\C=C\C(=O)NCCC(=O)Nc2ccc(Cl)cc2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50543960 (CHEMBL4633308) Show SMILES FC(F)(F)c1ccc(c(c1)S(=O)(=O)Nc1ccc2c(c1)oc(cc2=O)-c1ccccc1)C(F)(F)F Show InChI InChI=1S/C23H13F6NO4S/c24-22(25,26)14-6-9-17(23(27,28)29)21(10-14)35(32,33)30-15-7-8-16-18(31)12-19(34-20(16)11-15)13-4-2-1-3-5-13/h1-12,30H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Prof John Barnabas Post Graduate School of Biological Studies Curated by ChEMBL					Assay Description Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agaro...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127246 BindingDB Entry DOI: 10.7270/Q2WQ07CR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50564504 (CHEMBL4785400) Show SMILES COc1cccc(c1)N1CCN(CC1)C(=O)\C=C\c1ccc(O)c(OC)c1 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	9.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50570427 (CHEMBL4864715) Show SMILES NC1=C(C#N)C(c2cc3ccccc3s2)c2c(O1)c1ccccc1oc2=O |c:1| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127916 BindingDB Entry DOI: 10.7270/Q2VQ36GH
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567296 (CHEMBL4848548) Show SMILES COc1cccc(NC(=O)CCNC(=O)\C=C\c2ccc(O)c(OC)c2)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50543961 (CHEMBL4647427) Show SMILES [O-][N+](=O)c1ccc(cc1C(F)(F)F)S(=O)(=O)Nc1ccc2c(c1)oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C22H13F3N2O6S/c23-22(24,25)17-11-15(7-9-18(17)27(29)30)34(31,32)26-14-6-8-16-19(28)12-20(33-21(16)10-14)13-4-2-1-3-5-13/h1-12,26H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
Prof John Barnabas Post Graduate School of Biological Studies Curated by ChEMBL					Assay Description Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agaro...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127246 BindingDB Entry DOI: 10.7270/Q2WQ07CR
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50570429 (CHEMBL4878037) Show SMILES NC1=C(C#N)C(c2c[nH]c3ccccc23)c2c(O1)c1ccccc1oc2=O |c:1| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127916 BindingDB Entry DOI: 10.7270/Q2VQ36GH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567293 (CHEMBL4873165) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccc1O 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	1.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567289 (CHEMBL4848801) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccccc3)CC2)ccc1O 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	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567293 (CHEMBL4873165) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564501 (CHEMBL4799941) Show SMILES COc1cc(\C=C\C(=O)NCC(=O)Nc2ccc3[nH]ccc3c2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567294 (CHEMBL4864801) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccc(F)cc3)CC2)ccc1O 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	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567310 (CHEMBL4863669) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3cccc(c3)[N+]([O-])=O)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567302 (CHEMBL4871018) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3cccc(C)c3)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567308 (CHEMBL4865179) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3cccc(c3)C#N)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567295 (CHEMBL4860467) Show SMILES COc1cc(\C=C\C(=O)NCCC(=O)Nc2ccccc2)ccc1O 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	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567303 (CHEMBL4876437) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccc(C)cc3)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567292 (CHEMBL4868234) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567294 (CHEMBL4864801) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccc(F)cc3)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.49E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567307 (CHEMBL4863005) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccccc3C#N)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.49E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50567301 (CHEMBL4860607) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccccc3C)CC2)ccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50567290 (CHEMBL4851290) Show SMILES COc1cccc(CN2CCN(CC2)C(=O)\C=C\c2ccc(O)c(OC)c2)c1 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	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addit...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116385 BindingDB Entry DOI: 10.7270/Q28W3J18
					More data for this Ligand-Target Pair

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