Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'mravljak' and Initial = 'j'   

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
Cholinesterase (Homo sapiens (Human))	BDBM50468733 (CHEMBL4294570) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccc(O)c2n1 Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468736 (CHEMBL4283585) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccnc2c1O Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-12-11-22-10-5-13-30-27(22)28(26)34)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165956 ((S)-2-{2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4-dih...) Show SMILES NC(=N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc23)cc1 Show InChI InChI=1S/C31H31N5O8/c32-28(33)20-8-6-19(7-9-20)16-36-24-12-10-21(15-25(24)44-17-26(36)37)34-29(40)22(14-18-4-2-1-3-5-18)30(41)35-23(31(42)43)11-13-27(38)39/h1-10,12,15,22-23H,11,13-14,16-17H2,(H3,32,33)(H,34,40)(H,35,41)(H,38,39)(H,42,43)/t22?,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	206	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165952 (2-Benzyl-N-[4-(4-carbamimidoyl-benzyl)-3-oxo-3,4-d...) Show SMILES COC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1 Show InChI InChI=1S/C27H26N4O5/c1-35-27(34)21(13-17-5-3-2-4-6-17)26(33)30-20-11-12-22-23(14-20)36-16-24(32)31(22)15-18-7-9-19(10-8-18)25(28)29/h2-12,14,21H,13,15-16H2,1H3,(H3,28,29)(H,30,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	973	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165953 ((S)-3-{[2-(4-Carbamimidoyl-benzyloxy)-4-methyl-3-o...) Show SMILES CN1C(=O)C(OCc2ccc(cc2)C(N)=N)Oc2cc(ccc12)C(=O)N[C@@H](CC(O)=O)c1ccccc1 Show InChI InChI=1S/C27H26N4O6/c1-31-21-12-11-19(25(34)30-20(14-23(32)33)17-5-3-2-4-6-17)13-22(21)37-27(26(31)35)36-15-16-7-9-18(10-8-16)24(28)29/h2-13,20,27H,14-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33)/t20-,27?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165955 ((S)-2-{2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4-dih...) Show SMILES CCOC(=O)CC[C@H](NC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1)C(=O)OCC Show InChI InChI=1S/C35H39N5O8/c1-3-46-31(42)17-15-27(35(45)47-4-2)39-34(44)26(18-22-8-6-5-7-9-22)33(43)38-25-14-16-28-29(19-25)48-21-30(41)40(28)20-23-10-12-24(13-11-23)32(36)37/h5-14,16,19,26-27H,3-4,15,17-18,20-21H2,1-2H3,(H3,36,37)(H,38,43)(H,39,44)/t26?,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165957 (2-Benzyl-N-[4-(4-carbamimidoyl-benzyl)-3-oxo-3,4-d...) Show SMILES NC(=N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(O)=O)ccc23)cc1 Show InChI InChI=1S/C26H24N4O5/c27-24(28)18-8-6-17(7-9-18)14-30-21-11-10-19(13-22(21)35-15-23(30)31)29-25(32)20(26(33)34)12-16-4-2-1-3-5-16/h1-11,13,20H,12,14-15H2,(H3,27,28)(H,29,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165954 ((S)-2-{(S)-2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4...) Show SMILES CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1)C(=O)OCC Show InChI InChI=1S/C35H39N5O8/c1-3-46-31(42)17-15-27(35(45)47-4-2)39-34(44)26(18-22-8-6-5-7-9-22)33(43)38-25-14-16-28-29(19-25)48-21-30(41)40(28)20-23-10-12-24(13-11-23)32(36)37/h5-14,16,19,26-27H,3-4,15,17-18,20-21H2,1-2H3,(H3,36,37)(H,38,43)(H,39,44)/t26-,27+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165959 ((R)-2-Benzyl-N-[4-(4-carbamimidoyl-benzyl)-3-oxo-3...) Show SMILES CCOC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1 Show InChI InChI=1S/C28H28N4O5/c1-2-36-28(35)22(14-18-6-4-3-5-7-18)27(34)31-21-12-13-23-24(15-21)37-17-25(33)32(23)16-19-8-10-20(11-9-19)26(29)30/h3-13,15,22H,2,14,16-17H2,1H3,(H3,29,30)(H,31,34)/t22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165960 (CHEMBL264985 | {2-[4-(4-Carbamimidoyl-benzyl)-3-ox...) Show SMILES CCOC(=O)CNC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1 Show InChI InChI=1S/C30H31N5O6/c1-2-40-27(37)16-33-29(38)23(14-19-6-4-3-5-7-19)30(39)34-22-12-13-24-25(15-22)41-18-26(36)35(24)17-20-8-10-21(11-9-20)28(31)32/h3-13,15,23H,2,14,16-18H2,1H3,(H3,31,32)(H,33,38)(H,34,39)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.84E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165962 ((S)-2-{2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4-dih...) Show SMILES CCOC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1 Show InChI InChI=1S/C31H33N5O6/c1-3-41-31(40)19(2)34-29(38)24(15-20-7-5-4-6-8-20)30(39)35-23-13-14-25-26(16-23)42-18-27(37)36(25)17-21-9-11-22(12-10-21)28(32)33/h4-14,16,19,24H,3,15,17-18H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t19-,24?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165961 ((S)-3-{[2-(4-Carbamimidoyl-benzyloxy)-4-methyl-3-o...) Show SMILES CCOC(=O)C[C@H](NC(=O)c1ccc2N(C)C(=O)C(OCc3ccc(cc3)C(N)=N)Oc2c1)c1ccccc1 Show InChI InChI=1S/C29H30N4O6/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35)/t22-,29?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.46E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50165958 ((S)-2-{(S)-2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4...) Show SMILES CCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1 Show InChI InChI=1S/C31H33N5O6/c1-3-41-31(40)19(2)34-29(38)24(15-20-7-5-4-6-8-20)30(39)35-23-13-14-25-26(16-23)42-18-27(37)36(25)17-21-9-11-22(12-10-21)28(32)33/h4-14,16,19,24H,3,15,17-18H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t19-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.91E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin				J Med Chem 48: 3110-3 (2005) Article DOI: 10.1021/jm048984g BindingDB Entry DOI: 10.7270/Q2K0752H
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50431886 (CHEMBL1413473) Show SMILES CC(=O)NC1=NN(C(C)=O)C(C)(S1)c1ccccc1 |t:4| Show InChI InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine as substrate preincubated for 300 secs followed by substrate addition and measured for ...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468744 (CHEMBL4280947) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc2ccccc2oc1=O Show InChI InChI=1S/C29H35N3O3/c1-30(2)14-15-32(28(33)26-18-24-11-5-6-12-27(24)35-29(26)34)20-21-8-7-13-31(19-21)25-16-22-9-3-4-10-23(22)17-25/h3-6,9-12,18,21,25H,7-8,13-17,19-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468733 (CHEMBL4294570) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccc(O)c2n1 Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB 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	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method				Bioorg Med Chem 23: 4442-52 (2015) Article DOI: 10.1016/j.bmc.2015.06.010 BindingDB Entry DOI: 10.7270/Q2W097PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468736 (CHEMBL4283585) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccnc2c1O Show InChI InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-12-11-22-10-5-13-30-27(22)28(26)34)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468741 (CHEMBL4291165) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc(O)c2cccc(O)c2n1 Show InChI InChI=1S/C29H36N4O3/c1-31(2)13-14-33(29(36)25-17-27(35)24-10-5-11-26(34)28(24)30-25)19-20-7-6-12-32(18-20)23-15-21-8-3-4-9-22(21)16-23/h3-5,8-11,17,20,23,34H,6-7,12-16,18-19H2,1-2H3,(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50027376 (CHEMBL3338391) Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method				Bioorg Med Chem 23: 4442-52 (2015) Article DOI: 10.1016/j.bmc.2015.06.010 BindingDB Entry DOI: 10.7270/Q2W097PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB 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	PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468739 (CHEMBL4288890) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc([N+]([O-])=O)c2cccnc2c1O Show InChI InChI=1S/C29H35N5O4/c1-31(2)13-14-33(29(36)25-17-26(34(37)38)24-10-5-11-30-27(24)28(25)35)19-20-7-6-12-32(18-20)23-15-21-8-3-4-9-22(21)16-23/h3-5,8-11,17,20,23,35H,6-7,12-16,18-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of BChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468731 (CHEMBL4287944) Show SMILES CN(C)CCN(CC1CCCN(Cc2ccc3cccc(O)c3n2)C1)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C31H36N4O2/c1-33(2)17-18-35(31(37)27-13-12-24-8-3-4-9-26(24)19-27)21-23-7-6-16-34(20-23)22-28-15-14-25-10-5-11-29(36)30(25)32-28/h3-5,8-15,19,23,36H,6-7,16-18,20-22H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468735 (CHEMBL4288849) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C28H37N3O2/c1-29(2)16-17-31(28(33)14-11-22-9-12-27(32)13-10-22)21-23-6-5-15-30(20-23)26-18-24-7-3-4-8-25(24)19-26/h3-4,7-14,23,26,32H,5-6,15-21H2,1-2H3/b14-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468748 (CHEMBL4277303) Show SMILES CN(C)CCN(CC1CCCN(Cc2csc(Nc3ccccn3)n2)C1)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C30H36N6OS/c1-34(2)16-17-36(29(37)26-13-12-24-9-3-4-10-25(24)18-26)20-23-8-7-15-35(19-23)21-27-22-38-30(32-27)33-28-11-5-6-14-31-28/h3-6,9-14,18,22-23H,7-8,15-17,19-21H2,1-2H3,(H,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	106	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of mouse recombinant AChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method				Bioorg Med Chem 23: 4442-52 (2015) Article DOI: 10.1016/j.bmc.2015.06.010 BindingDB Entry DOI: 10.7270/Q2W097PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	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	PDB Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468743 (CHEMBL4284357) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cn2cccc(O)c2n1 Show InChI InChI=1S/C27H35N5O2/c1-29(2)13-14-32(27(34)24-19-31-12-6-10-25(33)26(31)28-24)18-20-7-5-11-30(17-20)23-15-21-8-3-4-9-22(21)16-23/h3-4,6,8-10,12,19-20,23,33H,5,7,11,13-18H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50096250 (CHEMBL3593658) Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cc([N+]([O-])=O)c2cccnc2c1O Show InChI InChI=1S/C33H44ClN5O5/c1-4-20(3)28-33(44)39-18-12-11-17-26(39)31(42)36-25(16-8-6-7-13-21(40)5-2)30(41)38-29(32(43)37-28)23-19-35-24-15-10-9-14-22(24)27(23)34/h9-10,14-15,19-20,25-26,28-29H,4-8,11-13,16-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,41)/t20?,25-,26+,28-,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	215	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method				Bioorg Med Chem 23: 4442-52 (2015) Article DOI: 10.1016/j.bmc.2015.06.010 BindingDB Entry DOI: 10.7270/Q2W097PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468742 (CHEMBL4287764) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)[C@H]1SCC(=N1)c1ccccc1O |r,c:30| Show InChI InChI=1S/C29H38N4O2S/c1-31(2)14-15-33(29(35)28-30-26(20-36-28)25-11-5-6-12-27(25)34)19-21-8-7-13-32(18-21)24-16-22-9-3-4-10-23(22)17-24/h3-6,9-12,21,24,28,34H,7-8,13-20H2,1-2H3/t21?,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	229	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468732 (CHEMBL4279606) Show SMILES COc1ccc(cc1)C(=O)N(CCN(C)C)CC1CCCN(C1)C1Cc2ccccc2C1 Show InChI InChI=1S/C27H37N3O2/c1-28(2)15-16-30(27(31)22-10-12-26(32-3)13-11-22)20-21-7-6-14-29(19-21)25-17-23-8-4-5-9-24(23)18-25/h4-5,8-13,21,25H,6-7,14-20H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	237	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468737 (CHEMBL4278201) Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cccnc2c1O Show InChI InChI=1S/C28H33N3O3/c1-34-15-14-31(28(33)25-11-10-21-9-4-12-29-26(21)27(25)32)19-20-6-5-13-30(18-20)24-16-22-7-2-3-8-23(22)17-24/h2-4,7-12,20,24,32H,5-6,13-19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	266	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	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	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50468747 (CHEMBL4287511) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C26H35N3O3/c1-27(2)12-13-29(26(32)24-10-9-23(30)16-25(24)31)18-19-6-5-11-28(17-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-10,16,19,22,30-31H,5-6,11-15,17-18H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468734 (CHEMBL4277107) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1csc(Nc2ccccn2)n1 Show InChI InChI=1S/C28H36N6OS/c1-32(2)14-15-34(27(35)25-20-36-28(30-25)31-26-11-5-6-12-29-26)19-21-8-7-13-33(18-21)24-16-22-9-3-4-10-23(22)17-24/h3-6,9-12,20-21,24H,7-8,13-19H2,1-2H3,(H,29,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	635	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148588 (CHEMBL325304 | Heptyl-phosphonic acid monoethyl es...) Show SMILES CCCCCCCP(O)(=O)OCC Show InChI InChI=1S/C9H21O3P/c1-3-5-6-7-8-9-13(10,11)12-4-2/h3-9H2,1-2H3,(H,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis				Bioorg Med Chem Lett 14: 3559-62 (2004) Article DOI: 10.1016/j.bmcl.2004.04.052 BindingDB Entry DOI: 10.7270/Q2C828RQ
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148588 (CHEMBL325304 | Heptyl-phosphonic acid monoethyl es...) Show SMILES CCCCCCCP(O)(=O)OCC Show InChI InChI=1S/C9H21O3P/c1-3-5-6-7-8-9-13(10,11)12-4-2/h3-9H2,1-2H3,(H,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase				Eur J Med Chem 42: 54-63 (2007) Article DOI: 10.1016/j.ejmech.2006.08.007 BindingDB Entry DOI: 10.7270/Q2F18ZB3
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148590 ((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-methyl et...) Show SMILES CCCCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C18H26NO5P/c1-3-5-6-7-10-13-25(22,23-4-2)24-14-19-17(20)15-11-8-9-12-16(15)18(19)21/h8-9,11-12H,3-7,10,13-14H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase				Eur J Med Chem 42: 54-63 (2007) Article DOI: 10.1016/j.ejmech.2006.08.007 BindingDB Entry DOI: 10.7270/Q2F18ZB3
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148590 ((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-methyl et...) Show SMILES CCCCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C18H26NO5P/c1-3-5-6-7-10-13-25(22,23-4-2)24-14-19-17(20)15-11-8-9-12-16(15)18(19)21/h8-9,11-12H,3-7,10,13-14H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis				Bioorg Med Chem Lett 14: 3559-62 (2004) Article DOI: 10.1016/j.bmcl.2004.04.052 BindingDB Entry DOI: 10.7270/Q2C828RQ
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148587 (CHEMBL326268 | Heptyl-phosphonic acid mono-[2-(1,3...) Show SMILES CCCCCCCP(O)(=O)OCCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C17H24NO5P/c1-2-3-4-5-8-13-24(21,22)23-12-11-18-16(19)14-9-6-7-10-15(14)17(18)20/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis				Bioorg Med Chem Lett 14: 3559-62 (2004) Article DOI: 10.1016/j.bmcl.2004.04.052 BindingDB Entry DOI: 10.7270/Q2C828RQ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468740 (CHEMBL4283974) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2c(ccc(O)c2n1)[N+]([O-])=O Show InChI InChI=1S/C29H35N5O4/c1-31(2)14-15-33(29(36)25-10-9-24-26(34(37)38)11-12-27(35)28(24)30-25)19-20-6-5-13-32(18-20)23-16-21-7-3-4-8-22(21)17-23/h3-4,7-12,20,23,35H,5-6,13-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468746 (CHEMBL4294752) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc(O)cc1 Show InChI InChI=1S/C26H35N3O2/c1-27(2)14-15-29(26(31)21-9-11-25(30)12-10-21)19-20-6-5-13-28(18-20)24-16-22-7-3-4-8-23(22)17-24/h3-4,7-12,20,24,30H,5-6,13-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50195746 (CHEMBL227546 | ethyl 3-phenoxybenzyl butylphosphon...) Show SMILES CCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1 Show InChI InChI=1S/C19H25O4P/c1-3-5-15-24(20,21-4-2)22-16-17-11-9-10-14-19(17)23-18-12-7-6-8-13-18/h6-14H,3-5,15-16H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase				Eur J Med Chem 42: 54-63 (2007) Article DOI: 10.1016/j.ejmech.2006.08.007 BindingDB Entry DOI: 10.7270/Q2F18ZB3
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148586 (Butyl-phosphonic acid ethyl ester 3-phenoxy-benzyl...) Show SMILES CCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1 Show InChI InChI=1S/C19H25O4P/c1-3-5-14-24(20,21-4-2)22-16-17-10-9-13-19(15-17)23-18-11-7-6-8-12-18/h6-13,15H,3-5,14,16H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis				Bioorg Med Chem Lett 14: 3559-62 (2004) Article DOI: 10.1016/j.bmcl.2004.04.052 BindingDB Entry DOI: 10.7270/Q2C828RQ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50096251 (CHEMBL3593652) Show SMILES COCCN(CC1CCN(Cc2nc3ccccc3s2)CC1)C(=O)c1cc([N+]([O-])=O)c2cccnc2c1O Show InChI InChI=1S/C38H56N6O5/c1-4-26(3)34-38(49)44-22-12-11-19-33(44)37(48)39-30(17-8-6-7-15-28(45)5-2)35(46)40-31(36(47)41-34)23-27-24-43(25-42-20-13-14-21-42)32-18-10-9-16-29(27)32/h9-10,16,18,24,26,30-31,33-34H,4-8,11-15,17,19-23,25H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)/t26?,30-,31-,33+,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method				Bioorg Med Chem 23: 4442-52 (2015) Article DOI: 10.1016/j.bmc.2015.06.010 BindingDB Entry DOI: 10.7270/Q2W097PZ
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50468745 (CHEMBL4284141) Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1cccc(O)c1 Show InChI InChI=1S/C26H35N3O2/c1-27(2)13-14-29(26(31)23-10-5-11-25(30)17-23)19-20-7-6-12-28(18-20)24-15-21-8-3-4-9-22(21)16-24/h3-5,8-11,17,20,24,30H,6-7,12-16,18-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.49E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min b...				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/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 UniChem Similars	DrugBank Article PubMed	n/a	n/a	3.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of AChE (unknown origin)				Eur J Med Chem 156: 598-617 (2018) Article DOI: 10.1016/j.ejmech.2018.07.033 BindingDB Entry DOI: 10.7270/Q27W6FW2
					More data for this Ligand-Target Pair
Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Mycobacterium tuberculosis)	BDBM50148593 (CHEMBL119521 | Hexyl-phosphonic acid monoethyl est...) Show SMILES CCCCCCP(O)(=O)OCC Show InChI InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis				Bioorg Med Chem Lett 14: 3559-62 (2004) Article DOI: 10.1016/j.bmcl.2004.04.052 BindingDB Entry DOI: 10.7270/Q2C828RQ
					More data for this Ligand-Target Pair

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