SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 190.1 BDBM152724 Purchase	Wt: 314.3 BDBM16510 Purchase	Wt: 289.3 BDBM20094 Purchase	Wt: 303.3 BDBM20095 Purchase	Wt: 302.3 BDBM20126 Purchase
Wt: 182.2 BDBM22726 Purchase	Wt: 208.2 BDBM22857 Purchase	Wt: 158.1 BDBM22851 Purchase	Wt: 158.1 BDBM24776 Purchase	Wt: 334.4 BDBM53072 Purchase
Wt: 294.3 BDBM83922 Purchase	Wt: 282.3 BDBM50009219 Purchase	Wt: 405.4 BDBM50042386	Wt: 342.4 BDBM50052693 Purchase	Wt: 260.2 BDBM50107000 Purchase

Displayed 1 to 15 (of 20 total ) | Next | Last >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kJ/mol)

Found 205 hits in this display
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 \| 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 \| 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	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 human CE1 using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Chemical Laboratory (CSIR-NCL) Curated by ChEMBL					Assay Description Inhibition of cathepsin B				Bioorg Med Chem 19: 7129-35 (2011) Article DOI: 10.1016/j.bmc.2011.09.058 BindingDB Entry DOI: 10.7270/Q2KW5GGT
National Chemical Laboratory (CSIR-NCL) Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cocaine esterase (Homo sapiens (Human))	BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) Show SMILES Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	40	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 human iCE using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 \| 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	52	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 human iCE using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 \| 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	52	-9.93	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM83922 (1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...) Show SMILES Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	69	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 human iCE using CPT-11 as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) Show SMILES Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	84	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 human iCE using CPT-11 as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM53072 ((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...) Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	141	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 human iCE using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM22857 (1,2-Dione-Based Compound, 14 \| 9,10-dihydrophenant...) Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Calpain-2 catalytic subunit (Homo sapiens (Human))	BDBM50042386 (CHEMBL325147 \| [1-(1-Ethylaminooxalyl-propylcarbam...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	8.0	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0				J Med Chem 36: 3472-80 (1993) BindingDB Entry DOI: 10.7270/Q2F76BK3
School of Chemistry and Biochemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Calpain-2 catalytic subunit (Homo sapiens (Human))	BDBM50042386 (CHEMBL325147 \| [1-(1-Ethylaminooxalyl-propylcarbam...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Cysteine protease Calpain 2				J Med Chem 39: 4089-98 (1996) Article DOI: 10.1021/jm950541c BindingDB Entry DOI: 10.7270/Q2TX3DGR
School of Chemistry and Biochemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Calpain-1 catalytic subunit (Homo sapiens (Human))	BDBM50042386 (CHEMBL325147 \| [1-(1-Ethylaminooxalyl-propylcarbam...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibition of the cysteine protease human Calpain 1				J Med Chem 39: 4089-98 (1996) Article DOI: 10.1021/jm950541c BindingDB Entry DOI: 10.7270/Q2TX3DGR
School of Chemistry and Biochemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Calpain small subunit 1/1 catalytic subunit (Homo sapiens (Human))	BDBM50042386 (CHEMBL325147 \| [1-(1-Ethylaminooxalyl-propylcarbam...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.				J Med Chem 36: 3472-80 (1993) BindingDB Entry DOI: 10.7270/Q2F76BK3
School of Chemistry and Biochemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	260	-8.98	n/a	n/a	n/a	n/a	n/a	6.5	25
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by spectrophotometric detection of the product p-nitroaniline (pNA) at waveleng...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM53072 ((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...) Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	290	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 human iCE using CPT-11 as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22851 (1,2-Dione-Based Compound, 8 \| 1,2-dihydronaphthale...) Show SMILES O=C1C=Cc2ccccc2C1=O \|c:2\| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM20094 (dipeptide-derived nitrile, 15 \| tert-butyl N-[(S)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	>330	n/a	n/a	n/a	n/a	n/a	n/a	6.0	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis				ACS Med Chem Lett 7: 211-6 (2016) Article DOI: 10.1021/acsmedchemlett.5b00474 BindingDB Entry DOI: 10.7270/Q2TH8PMM
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Procathepsin L (Bos taurus (bovine))	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM53072 ((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...) Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	544	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 human CE1 using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM22851 (1,2-Dione-Based Compound, 8 \| 1,2-dihydronaphthale...) Show SMILES O=C1C=Cc2ccccc2C1=O \|c:2\| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	930	-8.22	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115743 BindingDB Entry DOI: 10.7270/Q27H1P7R
TBA					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM24776 (1,4-Naphthoquinone \| 1,4-Naphthoquinone (5a) \| 1,4...) Show SMILES O=C1C=CC(=O)c2ccccc12 \|c:2\| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Rio de Janeiro Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells using benzylamine as substrate by Lineweaver-Burk pl...				Bioorg Med Chem 19: 7416-24 (2011) Article DOI: 10.1016/j.bmc.2011.10.049 BindingDB Entry DOI: 10.7270/Q2571CFB
Federal University of Rio de Janeiro Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM20094 (dipeptide-derived nitrile, 15 \| tert-butyl N-[(S)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM22851 (1,2-Dione-Based Compound, 8 \| 1,2-dihydronaphthale...) Show SMILES O=C1C=Cc2ccccc2C1=O \|c:2\| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.29E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM22851 (1,2-Dione-Based Compound, 8 \| 1,2-dihydronaphthale...) Show SMILES O=C1C=Cc2ccccc2C1=O \|c:2\| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.40E+3	-7.66	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 5727-34 (2007) Article DOI: 10.1021/jm0706867 BindingDB Entry DOI: 10.7270/Q2Q52MWQ
St. Jude Research Hospital					More data for this Ligand-Target Pair
Cathepsin B (Bos taurus (bovine))	BDBM50042386 (CHEMBL325147 \| [1-(1-Ethylaminooxalyl-propylcarbam...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	5.2	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibition of alpha-keto esters towards cathepsin B at pH 5.2				J Med Chem 36: 3472-80 (1993) BindingDB Entry DOI: 10.7270/Q2F76BK3
School of Chemistry and Biochemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (Homo sapiens (Human))	BDBM50042386 (CHEMBL325147 \| [1-(1-Ethylaminooxalyl-propylcarbam...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibition of human cathepsin B				J Med Chem 39: 4089-98 (1996) Article DOI: 10.1021/jm950541c BindingDB Entry DOI: 10.7270/Q2TX3DGR
School of Chemistry and Biochemistry Curated by ChEMBL					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM83922 (1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...) Show SMILES Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	2.45E+3	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 human iCE using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115743 BindingDB Entry DOI: 10.7270/Q27H1P7R
TBA					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.53E+3	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 human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate				Eur J Med Chem 149: 79-89 (2018) Article DOI: 10.1016/j.ejmech.2018.02.052 BindingDB Entry DOI: 10.7270/Q2K076WP
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.53E+3	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 human CE1 using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM83922 (1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars		2.56E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM53072 ((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...) Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	6.41E+3	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 human AChE using acetylthiocholine as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM83922 (1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	6.89E+3	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 human CE1 using o-NPA as substrate by spectrophotometric assay				J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ
St. Jude Children's Research Hospital Curated by ChEMBL					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM24776 (1,4-Naphthoquinone \| 1,4-Naphthoquinone (5a) \| 1,4...) Show SMILES O=C1C=CC(=O)c2ccccc12 \|c:2\| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Federal University of Rio de Janeiro Curated by ChEMBL					Assay Description Noncompetitive inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using p-tyramine as substrate by Lineweaver-Burk ...				Bioorg Med Chem 19: 7416-24 (2011) Article DOI: 10.1016/j.bmc.2011.10.049 BindingDB Entry DOI: 10.7270/Q2571CFB
Federal University of Rio de Janeiro Curated by ChEMBL					More data for this Ligand-Target Pair
Streptopain (Streptococcus pyogenes (Firmicutes))	BDBM152724 (2477) Show SMILES O=C(NCC#N)OCc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	8.00E+3	n/a	1.40E+4	n/a	n/a	n/a	n/a	7.4	n/a
The Scripps Research Institute					Assay Description SpeB was incubated at 50 nM in the presence of increasing amounts of inhibitor (3 μM to 200 μM) in a reaction buffer consisting of PBS at p...				Biochemistry 54: 4365-73 (2015) Article DOI: 10.1021/acs.biochem.5b00607 BindingDB Entry DOI: 10.7270/Q2KD1WNP
The Scripps Research Institute					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM53072 ((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...) Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...				Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM83922 (1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...				Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.15E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL					Assay Description Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...				Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4
					More data for this Ligand-Target Pair
Procathepsin L (Bos taurus (bovine))	BDBM20094 (dipeptide-derived nitrile, 15 \| tert-butyl N-[(S)-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM20095 (dipeptide-derived nitrile, 16 \| tert-butyl N-[(1S)...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.0	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis				ACS Med Chem Lett 7: 211-6 (2016) Article DOI: 10.1021/acsmedchemlett.5b00474 BindingDB Entry DOI: 10.7270/Q2TH8PMM
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM152724 (2477) Show SMILES O=C(NCC#N)OCc1ccccc1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	4.50E+4	n/a	7.70E+4	n/a	n/a	n/a	n/a	7.4	n/a
The Scripps Research Institute					Assay Description SpeB was incubated at 50 nM in the presence of increasing amounts of inhibitor (3 μM to 200 μM) in a reaction buffer consisting of PBS at p...				Biochemistry 54: 4365-73 (2015) Article DOI: 10.1021/acs.biochem.5b00607 BindingDB Entry DOI: 10.7270/Q2KD1WNP
The Scripps Research Institute					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM50052693 ((2S,3S)-3-[(S)-3-Methyl-1-(3-methyl-butylcarbamoyl...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM20094 (dipeptide-derived nitrile, 15 \| tert-butyl N-[(S)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	8.30E+4	-5.56	n/a	n/a	n/a	n/a	n/a	6.5	25
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by spectrophotometric detection of the product p-nitroaniline (pNA) at waveleng...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM20094 (dipeptide-derived nitrile, 15 \| tert-butyl N-[(S)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universitat Bonn					Assay Description Enzyme activities were calculated from kinetic measurements performed by fluorimetric detection of the product AMC at the wavelengths for excitation ...				J Med Chem 48: 7688-707 (2005) Article DOI: 10.1021/jm050686b BindingDB Entry DOI: 10.7270/Q2GB22BG
Rheinische Friedrich-Wilhelms-Universitat Bonn					More data for this Ligand-Target Pair

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