BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1303 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

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


Citation and Details
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


Citation and Details
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

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


Citation and Details
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
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
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.


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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


Citation and Details
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


Citation and Details
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


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


(Homo sapiens)
BDBM50154561
PNG
(CHEMBL3774603)
Show SMILES CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Dalian Institute of Chemical Physics

Curated by ChEMBL


Assay Description
Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured...


Citation and Details
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
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
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.


Citation and Details
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
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.


Citation and Details
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
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
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.


Citation and Details
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
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.


Citation and Details
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+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
AffyNet 
PCBioAssay
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
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.


Citation and Details
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
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.


Citation and Details
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
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.


Citation and Details
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
AffyNet 
PCBioAssay
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
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
AffyNet 
PCBioAssay
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
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
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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.


Citation and Details
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
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
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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.


Citation and Details
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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.


Citation and Details
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1303 total )  |  Next  |  Last  >>
Jump to: