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Compile Data Set for Download or QSAR

Found 1285 hits Enz. Inhib. hit(s) with Target = 'Carboxylesterase 2'   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Carboxylesterase 2


(Homo sapiens)
BDBM50409669
PNG
(CHEMBL155514)
Show SMILES CCCCCC[Se](=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O2Se/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3
NCI pathway
KEGG

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PubMed
n/an/a 0.178n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50409669
PNG
(CHEMBL155514)
Show SMILES CCCCCC[Se](=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O2Se/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3
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PubMed
n/an/a 0.501n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50409660
PNG
(CHEMBL155513)
Show SMILES CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O3Se/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h2-7H2,1H3
NCI pathway
KEGG

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PubMed
n/an/a 3.39n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50409672
PNG
(CHEMBL153080)
Show SMILES CCCCCCNCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H16F3NO/c1-2-3-4-5-6-13-7-8(14)9(10,11)12/h13H,2-7H2,1H3
NCI pathway
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PubMed
n/an/a 5.5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371970
PNG
(CHEMBL89506)
Show SMILES CCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
NCI pathway
KEGG

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Article
PubMed
n/an/a 5.80n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371971
PNG
(CHEMBL440542)
Show SMILES CCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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PubMed
n/an/a 6.92n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371961
PNG
(CHEMBL270373)
Show SMILES CCCCCCCCS(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O2S/c1-2-3-4-5-6-7-8-17(16)9-10(15)11(12,13)14/h2-9H2,1H3
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PubMed
n/an/a 7.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371970
PNG
(CHEMBL89506)
Show SMILES CCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
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PubMed
n/an/a 8.5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33902
PNG
(3-[(4-tert-butylbenzoyl)amino]-1H-1,2,4-triazole-5...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(cc2)C(C)(C)C)[nH]1
Show InChI InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)
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PCBioAssay
n/an/a 10.4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371961
PNG
(CHEMBL270373)
Show SMILES CCCCCCCCS(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O2S/c1-2-3-4-5-6-7-8-17(16)9-10(15)11(12,13)14/h2-9H2,1H3
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PubMed
n/an/a 11n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50371971
PNG
(CHEMBL440542)
Show SMILES CCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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PubMed
n/an/a 12.6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50409660
PNG
(CHEMBL155513)
Show SMILES CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O3Se/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h2-7H2,1H3
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PubMed
n/an/a 13.2n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371959
PNG
(CHEMBL86668)
Show SMILES CCCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3
NCI pathway
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PubMed
n/an/a 20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371964
PNG
(CHEMBL273139)
Show SMILES CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O3S/c1-2-3-4-5-6-7-8-18(16,17)9-10(15)11(12,13)14/h2-9H2,1H3
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PubMed
n/an/a 21n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50409672
PNG
(CHEMBL153080)
Show SMILES CCCCCCNCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H16F3NO/c1-2-3-4-5-6-13-7-8(14)9(10,11)12/h13H,2-7H2,1H3
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PubMed
n/an/a 22.4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33857
PNG
(MLS000708242 | SMR000287709 | [5-amino-3-(2-furany...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C15H14N4O4/c1-21-10-6-5-9(8-12(10)22-2)14(20)19-15(16)17-13(18-19)11-4-3-7-23-11/h3-8H,1-2H3,(H2,16,17,18)
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n/an/a 23.6n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371964
PNG
(CHEMBL273139)
Show SMILES CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3O3S/c1-2-3-4-5-6-7-8-18(16,17)9-10(15)11(12,13)14/h2-9H2,1H3
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PubMed
n/an/a 26n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33896
PNG
(3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazole-5-car...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C11H9FN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 29.6n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50409657
PNG
(CHEMBL153015)
Show SMILES CCCCCCCC(F)(F)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H15F5O/c1-2-3-4-5-6-7-9(11,12)8(16)10(13,14)15/h2-7H2,1H3
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PubMed
n/an/a 32.4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371959
PNG
(CHEMBL86668)
Show SMILES CCCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3
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PubMed
n/an/a 36n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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n/an/a 38n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 5 mins


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45605
PNG
(1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-a...)
Show SMILES COc1ccc(cc1)-c1nc(N)n(n1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19)
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n/an/a 44.0n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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n/an/a 44n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxylesterase 2 after 15 mins


Citation and Details
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371960
PNG
(CHEMBL155621)
Show SMILES CCCCCCS(=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O3S/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h2-7H2,1H3
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PubMed
n/an/a 46.8n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50409670
PNG
(CHEMBL421992)
Show SMILES CCCCCCOCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O2/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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PubMed
n/an/a 47.9n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45651
PNG
((6-methyl-3-nitro-2-oxidanylidene-1H-pyridin-4-yl)...)
Show SMILES COc1ccc(\C=C\C(=O)Oc2cc(C)[nH]c(=O)c2[N+]([O-])=O)cc1OC
Show InChI InChI=1S/C17H16N2O7/c1-10-8-14(16(19(22)23)17(21)18-10)26-15(20)7-5-11-4-6-12(24-2)13(9-11)25-3/h4-9H,1-3H3,(H,18,21)/b7-5+
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n/an/a 49.5n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50328697
PNG
((R)-5-guanidino-N-(2-((S)-5-guanidino-1-oxo-1-(thi...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of factor 12a


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33930
PNG
(3-[(2-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carb...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2Br)[nH]1
Show InChI InChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 72.0n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33843
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-flu...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10FN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 80.8n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33825
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccccc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-6-2-1-5-10(11)13(21)20-14(16)18-12(19-20)9-4-3-7-17-8-9/h1-8H,(H2,16,18,19)
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n/an/a 89.9n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33481
PNG
(3-benzamido-1H-1,2,4-triazole-5-carboxylic acid me...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
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n/an/a 92.4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33481
PNG
(3-benzamido-1H-1,2,4-triazole-5-carboxylic acid me...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
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n/an/a 92.4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50409658
PNG
(CHEMBL153177)
Show SMILES CCCCCC[Se]CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3OSe/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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n/an/a 100n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50409670
PNG
(CHEMBL421992)
Show SMILES CCCCCCOCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O2/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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n/an/a 120n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32881
PNG
(MLS000706208 | SMR000288260 | [3-(2-furanyl)-5-(me...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
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n/an/a 159n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50409657
PNG
(CHEMBL153015)
Show SMILES CCCCCCCC(F)(F)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H15F5O/c1-2-3-4-5-6-7-9(11,12)8(16)10(13,14)15/h2-7H2,1H3
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n/an/a 162n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM23569
PNG
((2S)-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
Show InChI InChI=1S/C21H31ClN6O3/c22-13-18(29)15(8-4-11-26-21(23)24)27-20(31)17(12-14-6-2-1-3-7-14)28-19(30)16-9-5-10-25-16/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,27,31)(H,28,30)(H4,23,24,26)/t15-,16+,17-/m0/s1
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n/an/a 180n/an/an/an/a7.922



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration we...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33906
PNG
(5-amino-1-(4-methoxybenzoyl)pyrazole-4-carbonitril...)
Show SMILES COc1ccc(cc1)C(=O)n1ncc(C#N)c1N
Show InChI InChI=1S/C12H10N4O2/c1-18-10-4-2-8(3-5-10)12(17)16-11(14)9(6-13)7-15-16/h2-5,7H,14H2,1H3
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n/an/a 195n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45636
PNG
(MLS000708241 | SMR000287708 | [5-amino-3-(2-furany...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(F)cc1)-c1ccco1
Show InChI InChI=1S/C13H9FN4O2/c14-9-5-3-8(4-6-9)12(19)18-13(15)16-11(17-18)10-2-1-7-20-10/h1-7H,(H2,15,16,17)
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n/an/a 237n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33856
PNG
(MLS000708243 | SMR000287710 | [5-amino-3-(2-furany...)
Show SMILES Nc1nc(nn1C(=O)c1ccccc1Cl)-c1ccco1
Show InChI InChI=1S/C13H9ClN4O2/c14-9-5-2-1-4-8(9)12(19)18-13(15)16-11(17-18)10-6-3-7-20-10/h1-7H,(H2,15,16,17)
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n/an/a 238n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32813
PNG
(2-(2-chlorophenyl)-4-thieno[3,2-d][1,3]oxazinone |...)
Show SMILES Clc1ccccc1-c1nc2ccsc2c(=O)o1
Show InChI InChI=1S/C12H6ClNO2S/c13-8-4-2-1-3-7(8)11-14-9-5-6-17-10(9)12(15)16-11/h1-6H
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n/an/a 241n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32813
PNG
(2-(2-chlorophenyl)-4-thieno[3,2-d][1,3]oxazinone |...)
Show SMILES Clc1ccccc1-c1nc2ccsc2c(=O)o1
Show InChI InChI=1S/C12H6ClNO2S/c13-8-4-2-1-3-7(8)11-14-9-5-6-17-10(9)12(15)16-11/h1-6H
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n/an/a 241n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50371962
PNG
(CHEMBL155396)
Show SMILES CCCCCCS(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O2S/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3
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n/an/a 309n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
In vitro inhibition of carboxylesterase in human liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 327n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32801
PNG
(1,3-benzodioxol-5-yl(1-benzotriazolyl)methanone | ...)
Show SMILES O=C(c1ccc2OCOc2c1)n1nnc2ccccc12
Show InChI InChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2
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n/an/a 366n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32824
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(3,5-dimethoxy-pheny...)
Show SMILES COc1cc(OC)cc(c1)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O3/c1-17-8-3-7(4-9(5-8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
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n/an/a 376n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32824
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(3,5-dimethoxy-pheny...)
Show SMILES COc1cc(OC)cc(c1)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O3/c1-17-8-3-7(4-9(5-8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
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n/an/a 376n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50371960
PNG
(CHEMBL155621)
Show SMILES CCCCCCS(=O)(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O3S/c1-2-3-4-5-6-16(14,15)7-8(13)9(10,11)12/h2-7H2,1H3
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n/an/a 447n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Mus musculus)
BDBM50371962
PNG
(CHEMBL155396)
Show SMILES CCCCCCS(=O)CC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3O2S/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3
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n/an/a 447n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of carboxylesterase in murine liver microsomes.


J Med Chem 45: 5576-93 (2002)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32934
PNG
(MLS000419584 | N-([1,3]dioxolo[4,5-f][1,3]benzothi...)
Show SMILES O=C(Nc1nc2cc3OCOc3cc2s1)c1ccco1
Show InChI InChI=1S/C13H8N2O4S/c16-12(8-2-1-3-17-8)15-13-14-7-4-9-10(19-6-18-9)5-11(7)20-13/h1-5H,6H2,(H,14,15,16)
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n/an/a 455n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
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