Compile Data Set for Download or QSAR

Found 771 hits with Last Name = 'shin' and Initial = 'n'   

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
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Turkey/651242/2006(H5N1)) neuraminidase by Michaelis Menten equation analysis				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM50591389 (CHEMBL5179778) Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01081 BindingDB Entry DOI: 10.7270/Q2NK3K0J
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50262661 (CHEMBL4075825) Show SMILES CN1c2ccccc2C(c2ccccc12)n1cncn1 Show InChI InChI=1S/C16H14N4/c1-19-14-8-4-2-6-12(14)16(20-11-17-10-18-20)13-7-3-5-9-15(13)19/h2-11,16H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50591390 (CHEMBL5190754) Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@@H](F)Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	224	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01081 BindingDB Entry DOI: 10.7270/Q2NK3K0J
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500766 (CHEMBL3754409) Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18| Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50262660 (CHEMBL4065259) Show SMILES CN1c2ccccc2C(N2CCSCC2)c2ccccc12 Show InChI InChI=1S/C18H20N2S/c1-19-16-8-4-2-6-14(16)18(20-10-12-21-13-11-20)15-7-3-5-9-17(15)19/h2-9,18H,10-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500766 (CHEMBL3754409) Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18| Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50262687 (CHEMBL4077169) Show SMILES CN1c2ccccc2C(N2CCOCC2)c2ccccc12 Show InChI InChI=1S/C18H20N2O/c1-19-16-8-4-2-6-14(16)18(20-10-12-21-13-11-20)15-7-3-5-9-17(15)19/h2-9,18H,10-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500752 (CHEMBL3754327) Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18| Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50262637 (CHEMBL4088659) Show SMILES CN1c2ccccc2C(c2ccccc12)n1nnc2ccccc12 Show InChI InChI=1S/C20H16N4/c1-23-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)23)24-19-13-7-4-10-16(19)21-22-24/h2-13,20H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500752 (CHEMBL3754327) Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18| Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500760 (CHEMBL3754622) Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15| Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50262651 (CHEMBL4080726) Show SMILES F[B-](F)(F)F.CCN(CC)c1ccc(cc1)-c1c2ccccc2[n+](C)c2ccccc12 Show InChI InChI=1S/C24H25N2/c1-4-26(5-2)19-16-14-18(15-17-19)24-20-10-6-8-12-22(20)25(3)23-13-9-7-11-21(23)24/h6-17H,4-5H2,1-3H3/q+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500766 (CHEMBL3754409) Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18| Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500755 (CHEMBL3752466) Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17| Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50262656 (CHEMBL4067342) Show SMILES F[B-](F)(F)F.C[n+]1c2ccccc2c(-c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)c2ccccc12 |(13.27,-31.17,;11.94,-31.94,;10.61,-31.17,;11.94,-33.48,;11.93,-30.4,;12.82,-30.29,;12.82,-28.75,;11.49,-27.98,;10.16,-28.75,;8.82,-27.98,;8.83,-26.44,;10.15,-25.67,;11.49,-26.43,;12.82,-25.65,;12.82,-24.11,;11.49,-23.36,;11.49,-21.82,;12.83,-21.04,;14.16,-21.81,;14.16,-23.35,;15.49,-24.13,;15.49,-21.04,;16.83,-21.82,;15.5,-19.5,;16.82,-20.26,;10.15,-21.06,;10.15,-19.52,;8.82,-21.83,;8.81,-20.28,;14.16,-26.43,;15.49,-25.67,;16.82,-26.43,;16.82,-27.97,;15.49,-28.74,;14.16,-27.97,)| Show InChI InChI=1S/C28H31NO/c1-27(2,3)18-16-21(26(30)22(17-18)28(4,5)6)25-19-12-8-10-14-23(19)29(7)24-15-11-9-13-20(24)25/h8-17H,1-7H3/p+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.46E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500756 (CHEMBL3752908) Show SMILES I.ICC1CN=C(Nc2ccccn2)S1 |t:4| Show InChI InChI=1S/C9H10IN3S.HI/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500755 (CHEMBL3752466) Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17| Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50262666 (CHEMBL4104952) Show SMILES F[B-](F)(F)F.C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc12 Show InChI InChI=1S/C20H16N2/c1-22-18-8-4-2-6-16(18)20(14-10-12-15(21)13-11-14)17-7-3-5-9-19(17)22/h2-13,21H,1H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double re...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50262661 (CHEMBL4075825) Show SMILES CN1c2ccccc2C(c2ccccc12)n1cncn1 Show InChI InChI=1S/C16H14N4/c1-19-14-8-4-2-6-12(14)16(20-11-17-10-18-20)13-7-3-5-9-15(13)19/h2-11,16H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double re...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500757 (CHEMBL3752682) Show SMILES Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:17| Show InChI InChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.54E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500760 (CHEMBL3754622) Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15| Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50262660 (CHEMBL4065259) Show SMILES CN1c2ccccc2C(N2CCSCC2)c2ccccc12 Show InChI InChI=1S/C18H20N2S/c1-19-16-8-4-2-6-14(16)18(20-10-12-21-13-11-20)15-7-3-5-9-17(15)19/h2-9,18H,10-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double re...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50262687 (CHEMBL4077169) Show SMILES CN1c2ccccc2C(N2CCOCC2)c2ccccc12 Show InChI InChI=1S/C18H20N2O/c1-19-16-8-4-2-6-14(16)18(20-10-12-21-13-11-20)15-7-3-5-9-17(15)19/h2-9,18H,10-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double re...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50262637 (CHEMBL4088659) Show SMILES CN1c2ccccc2C(c2ccccc12)n1nnc2ccccc12 Show InChI InChI=1S/C20H16N4/c1-23-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)23)24-19-13-7-4-10-16(19)21-22-24/h2-13,20H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double re...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500758 (CHEMBL3753216) Show SMILES Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:16| Show InChI InChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500755 (CHEMBL3752466) Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17| Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.56E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500748 (CHEMBL3753156) Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:16| Show InChI InChI=1S/C19H21IN2OS.HI/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	7.81E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500746 (CHEMBL3753531) Show SMILES Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1 |t:15| Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50262651 (CHEMBL4080726) Show SMILES F[B-](F)(F)F.CCN(CC)c1ccc(cc1)-c1c2ccccc2[n+](C)c2ccccc12 Show InChI InChI=1S/C24H25N2/c1-4-26(5-2)19-16-14-18(15-17-19)24-20-10-6-8-12-22(20)25(3)23-13-9-7-11-21(23)24/h6-17H,4-5H2,1-3H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by Lineweaver-Burk double re...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETD7 (Homo sapiens (Human))	BDBM50017721 (1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...) Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16| Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN Curated by ChEMBL					Assay Description Inhibition of recombinant Set7/9 (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ac-KRSK-MCA peptide/SAM as substrate preincubated fo...				J Med Chem 59: 3650-60 (2016) Article DOI: 10.1021/acs.jmedchem.5b01732 BindingDB Entry DOI: 10.7270/Q2X068Z4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM50262666 (CHEMBL4104952) Show SMILES F[B-](F)(F)F.C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc12 Show InChI InChI=1S/C20H16N2/c1-22-18-8-4-2-6-16(18)20(14-10-12-15(21)13-11-14)17-7-3-5-9-19(17)22/h2-13,21H,1H3/p+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by L...				Bioorg Med Chem 25: 5981-5994 (2017) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50500746 (CHEMBL3753531) Show SMILES Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1 |t:15| Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.99E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase by fluorometric assay				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus)	BDBM4994 ((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...) Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7| Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1)) neuraminidase by fluorometric assay				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50051031 (CHEMBL2158745) Show SMILES [H][C@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCCCC(=O)NO)NC2=O)[C@@H](C)CC |r| Show InChI InChI=1S/C29H43N5O7/c1-4-18(2)25-29(39)34-16-8-10-23(34)28(38)30-21(9-6-5-7-11-24(35)33-40)26(36)31-22(27(37)32-25)17-19-12-14-20(41-3)15-13-19/h12-15,18,21-23,25,40H,4-11,16-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,21-,22+,23+,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Rajshahi Curated by ChEMBL					Assay Description Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIP...				Bioorg Med Chem 22: 3862-70 (2014) Article DOI: 10.1016/j.bmc.2014.06.031 BindingDB Entry DOI: 10.7270/Q2K93953
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Mus musculus (Mouse))	BDBM50366958 (CHEMBL1790587) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O Show InChI InChI=1S/C29H43N5O7/c1-4-18(2)25-29(39)34-16-8-10-23(34)28(38)30-21(9-6-5-7-11-24(35)33-40)26(36)31-22(27(37)32-25)17-19-12-14-20(41-3)15-13-19/h12-15,18,21-23,25,40H,4-11,16-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,21+,22-,23-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibitory activity against histone deacetylases (HDAC1) prepared from mouse melanoma B16/BL6 cells				Bioorg Med Chem Lett 14: 2427-31 (2004) Article DOI: 10.1016/j.bmcl.2004.03.018 BindingDB Entry DOI: 10.7270/Q20V8DC5
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM170524 (US9085540, 64) Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)[C@H](C)C2)nc1Oc1cccc(NC(=O)C=C)c1 |r| Show InChI InChI=1S/C28H33N7O3/c1-5-23-28(38-22-9-7-8-20(16-22)30-24(36)6-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-15-14-34(4)18(3)17-35/h6-13,16,18H,2,5,14-15,17H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. US Patent					Assay Description The phosphorylation activity on the peptide substrate of EGFR was investigated using LabChip (trademark) Systems (Caliper Life Sciences, Inc.). For t...				US Patent US9085540 (2015) BindingDB Entry DOI: 10.7270/Q2154FSV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50452874 (CHEMBL4217620) Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human recombinant BACE-1 (1 to 460 residue) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116459 BindingDB Entry DOI: 10.7270/Q2057KSB
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (MOUSE)	BDBM50012304 (2-{2-[2-[2-(2,2-Dimethyl-propionylamino)-3-(3H-imi...) Show SMILES CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)C)C(C)C Show InChI InChI=1S/C48H72N12O7/c1-10-11-12-15-32(18-28(2)3)56-44(64)38(20-33-23-49-26-53-33)57-40(61)25-52-46(66)41(29(4)5)60-42(62)30(6)55-43(63)37(19-31-22-51-36-17-14-13-16-35(31)36)58-45(65)39(21-34-24-50-27-54-34)59-47(67)48(7,8)9/h13-14,16-17,22-24,26-30,32,37-39,41,51H,10-12,15,18-21,25H2,1-9H3,(H,49,53)(H,50,54)(H,52,66)(H,55,63)(H,56,64)(H,57,61)(H,58,65)(H,59,67)(H,60,62)/t30-,32+,37-,38-,39-,41-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition against Swiss 3T3 murine fibroblast cells.				J Med Chem 34: 2102-7 (1991) BindingDB Entry DOI: 10.7270/Q2X63KXB
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus)	BDBM50330326 ((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of Influenza A virus (A/duck/Laos/25/2006(H5N1)) neuraminidase isolated from virus-infected BALB/c mouse by fluorometric assay				Antimicrob Agents Chemother 53: 3088-96 (2009) Article DOI: 10.1128/AAC.01667-08 BindingDB Entry DOI: 10.7270/Q2VM4CHC
					More data for this Ligand-Target Pair				3D Structure (crystal)

Displayed 1 to 50 (of 771 total )  |  Next  |  Last  >>

Jump to: