Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'chauhan' and Initial = 'v'   

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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271367 (CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...) Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50005193 (CHEMBL3099496) Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005192 (CHEMBL3099497) Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005193 (CHEMBL3099496) Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50271367 (CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...) Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005188 (CHEMBL3099500) Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM8971 (CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...) Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005191 (CHEMBL3099498) Show SMILES O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 |r| Show InChI InChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005189 (CHEMBL3099499) Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12 |r| Show InChI InChI=1S/C67H78N10O8/c1-77(39-18-17-37-68-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)40-20-38-69-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,72)(H,69,75)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50005192 (CHEMBL3099497) Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50005188 (CHEMBL3099500) Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8971 (CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...) Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50005191 (CHEMBL3099498) Show SMILES O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 |r| Show InChI InChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50005189 (CHEMBL3099499) Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12 |r| Show InChI InChI=1S/C67H78N10O8/c1-77(39-18-17-37-68-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)40-20-38-69-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,72)(H,69,75)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199616 (CHEMBL3933587) Show SMILES Fc1ccccc1-c1cc(=O)c2ccccc2[nH]1 Show InChI InChI=1S/C15H10FNO/c16-12-7-3-1-5-10(12)14-9-15(18)11-6-2-4-8-13(11)17-14/h1-9H,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199475 (CHEMBL3939786) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H12FNO2/c1-10(18)13-4-2-3-5-14(13)17-15(19)11-6-8-12(16)9-7-11/h2-9H,1H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Falcipain 2 (Plasmodium falciparum)	BDBM50261135 (CHEMBL525938 | LMNNAEHINQFYMFI) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(O)=O |r| Show InChI InChI=1S/C86H125N21O23S2/c1-10-45(5)70(106-84(127)61(38-51-42-92-43-93-51)102-75(118)55(27-29-69(113)114)95-72(115)47(7)94-78(121)62(39-66(89)110)104-82(125)63(40-67(90)111)103-76(119)56(30-32-131-8)96-73(116)53(87)34-44(3)4)85(128)105-64(41-68(91)112)81(124)97-54(26-28-65(88)109)74(117)99-58(35-48-18-14-12-15-19-48)80(123)101-59(37-50-22-24-52(108)25-23-50)79(122)98-57(31-33-132-9)77(120)100-60(36-49-20-16-13-17-21-49)83(126)107-71(86(129)130)46(6)11-2/h12-25,42-47,53-64,70-71,108H,10-11,26-41,87H2,1-9H3,(H2,88,109)(H2,89,110)(H2,90,111)(H2,91,112)(H,92,93)(H,94,121)(H,95,115)(H,96,116)(H,97,124)(H,98,122)(H,99,117)(H,100,120)(H,101,123)(H,102,118)(H,103,119)(H,104,125)(H,105,128)(H,106,127)(H,107,126)(H,113,114)(H,129,130)/t45-,46-,47-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
International Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain-2				J Med Chem 51: 3116-23 (2008) Article DOI: 10.1021/jm070735f BindingDB Entry DOI: 10.7270/Q20G3JZR
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199485 (CHEMBL2375419) Show SMILES Oc1ccccc1C(=O)\C=C\c1ccccc1F Show InChI InChI=1S/C15H11FO2/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,17H/b10-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199478 (CHEMBL3917910) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C15H12N2O4/c1-10(18)13-4-2-3-5-14(13)16-15(19)11-6-8-12(9-7-11)17(20)21/h2-9H,1H3,(H,16,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199614 (CHEMBL1253710) Show SMILES Oc1ccccc1C(=O)\C=C\c1cccs1 Show InChI InChI=1S/C13H10O2S/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H/b8-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.96E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199481 (CHEMBL3935227) Show SMILES CC(=O)c1ccccc1NC(=O)\C=C/c1ccccc1 Show InChI InChI=1S/C17H15NO2/c1-13(19)15-9-5-6-10-16(15)18-17(20)12-11-14-7-3-2-4-8-14/h2-12H,1H3,(H,18,20)/b12-11-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199477 (CHEMBL3964948) Show SMILES O=C(Oc1c(oc2ccccc2c1=O)-c1ccccc1)\C=C\c1ccccc1 Show InChI InChI=1S/C24H16O4/c25-21(16-15-17-9-3-1-4-10-17)28-24-22(26)19-13-7-8-14-20(19)27-23(24)18-11-5-2-6-12-18/h1-16H/b16-15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	8.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM76395 ((E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-prop...) Show SMILES COc1ccc(\C=C\C(=O)c2ccccc2O)cc1 Show InChI InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	9.93E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199615 (CHEMBL227423) Show SMILES Oc1ccccc1\C=C\C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H11ClO2/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10,17H/b10-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199510 (CHEMBL3952356) Show SMILES Cc1ccsc1-c1cc(=O)c2ccccc2[nH]1 Show InChI InChI=1S/C14H11NOS/c1-9-6-7-17-14(9)12-8-13(16)10-4-2-3-5-11(10)15-12/h2-8H,1H3,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50429775 (CHEMBL2336353 | N-(2-Hydroxyphenyl)Cinnamamide) Show SMILES Oc1ccccc1NC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C15H13NO2/c17-14-9-5-4-8-13(14)16-15(18)11-10-12-6-2-1-3-7-12/h1-11,17H,(H,16,18)/b11-10+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.87E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199479 (CHEMBL3889898) Show SMILES O=C(NCCNCCSc1ccccc1)C1CCCCC1 Show InChI InChI=1S/C17H26N2OS/c20-17(15-7-3-1-4-8-15)19-12-11-18-13-14-21-16-9-5-2-6-10-16/h2,5-6,9-10,15,18H,1,3-4,7-8,11-14H2,(H,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199612 (CHEMBL3934770) Show SMILES OCCNC(=O)\C=C/c1ccccc1 Show InChI InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.71E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199476 (CHEMBL590801) Show SMILES Oc1cc(\C=C\c2ccccc2)nc2ccccc12 Show InChI InChI=1S/C17H13NO/c19-17-12-14(11-10-13-6-2-1-3-7-13)18-16-9-5-4-8-15(16)17/h1-12H,(H,18,19)/b11-10+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199482 (CHEMBL3963596) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1 Show InChI InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199613 (CHEMBL3955063) Show SMILES CCCCSCCNCCNP(=S)(OCC)OCC Show InChI InChI=1S/C12H29N2O2PS2/c1-4-7-11-19-12-10-13-8-9-14-17(18,15-5-2)16-6-3/h13H,4-12H2,1-3H3,(H,14,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.38E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199483 (CHEMBL3895016) Show SMILES C(CSc1ccccc1)NCCN1CCCC1 Show InChI InChI=1S/C14H22N2S/c1-2-6-14(7-3-1)17-13-9-15-8-12-16-10-4-5-11-16/h1-3,6-7,15H,4-5,8-13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.38E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199513 (CHEMBL3942549) Show SMILES CCCSCCNCCNC(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C14H21ClN2OS/c1-2-10-19-11-9-16-7-8-17-14(18)12-3-5-13(15)6-4-12/h3-6,16H,2,7-11H2,1H3,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	9.39E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199484 (CHEMBL3924676) Show SMILES CCCSCCNCCNC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C16H24N2OS/c1-2-13-20-14-12-17-10-11-18-16(19)9-8-15-6-4-3-5-7-15/h3-9,17H,2,10-14H2,1H3,(H,18,19)/b9-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.89E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199480 (CHEMBL250859) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccccc1F Show InChI InChI=1S/C15H12FNO2/c1-10(18)11-6-3-5-9-14(11)17-15(19)12-7-2-4-8-13(12)16/h2-9H,1H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199481 (CHEMBL3935227) Show SMILES CC(=O)c1ccccc1NC(=O)\C=C/c1ccccc1 Show InChI InChI=1S/C17H15NO2/c1-13(19)15-9-5-6-10-16(15)18-17(20)12-11-14-7-3-2-4-8-14/h2-12H,1H3,(H,18,20)/b12-11-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199480 (CHEMBL250859) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccccc1F Show InChI InChI=1S/C15H12FNO2/c1-10(18)11-6-3-5-9-14(11)17-15(19)12-7-2-4-8-13(12)16/h2-9H,1H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199482 (CHEMBL3963596) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1 Show InChI InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199484 (CHEMBL3924676) Show SMILES CCCSCCNCCNC(=O)\C=C\c1ccccc1 Show InChI InChI=1S/C16H24N2OS/c1-2-13-20-14-12-17-10-11-18-16(19)9-8-15-6-4-3-5-7-15/h3-9,17H,2,10-14H2,1H3,(H,18,19)/b9-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50200094 (2-amino-1,9-dihydro-6H-purin-6-one | CHEMBL219568 ...) Show SMILES Nc1nc2nc[nH]c2c(=O)[nH]1 Show InChI InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50140241 (Allopurinol | Aloral | Aluline 100 | Aluline 300 |...) Show SMILES O=c1[nH]cnc2[nH]ncc12 Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit in African green monkey Vero cells assessed as inhibition of Stx-induced cytotoxicity...				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005188 (CHEMBL3099500) Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12 |r| Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.13E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase-induced amyloid beta (1 to 40) aggregation by ThT-based fluorescence assay				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Shiga toxin subunit A (Shigella dysenteriae)	BDBM50199482 (CHEMBL3963596) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1 Show InChI InChI=1S/C17H19N3O3S/c21-17(14-6-8-15(9-7-14)20(22)23)19-11-10-18-12-13-24-16-4-2-1-3-5-16/h1-9,18H,10-13H2,(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	716	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to recombinant Shigella dysenteriae type 1 Shiga toxin A subunit by SPR method				J Med Chem 59: 10763-10773 (2016) Article DOI: 10.1021/acs.jmedchem.6b01517 BindingDB Entry DOI: 10.7270/Q2571DZG
					More data for this Ligand-Target Pair