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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 198.0
BDBM106944
Wt: 212.1
BDBM106945
Wt: 197.0
BDBM50099398
Purchase
Wt: 197.0
BDBM50209237
Purchase
Wt: 228.6
BDBM50167904
Wt: 194.2
BDBM50167905
Wt: 212.2
BDBM50167906
Wt: 208.2
BDBM50167907
Wt: 224.2
BDBM50167908
Wt: 213.0
BDBM50167901
Wt: 219.2
BDBM50167910
Wt: 175.1
BDBM50167318
Wt: 157.1
BDBM50167319
Wt: 186.1
BDBM50167320
Wt: 198.2
BDBM50167902
Displayed 1 to 15 (of 152 total )  |  Next  |  Last  >>

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

Found 23 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thioredoxin reductase (TrxR)


(Escherichia coli (strain K12))
BDBM106944
PNG
(US8592468, EbSe2)
Show SMILES O=c1[nH][se]c2ccccc12
Show InChI InChI=1S/C7H5NOSe/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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UniChem
1.00E+3n/a 1.50E+4n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)


BindingDB Entry DOI: 10.7270/Q29P3081
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167320
PNG
(CHEMBL3797508)
Show SMILES FC(F)(F)c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-4H,(H,12,13)
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n/an/a 50n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167910
PNG
(CHEMBL3798100)
Show SMILES N#Cc1cc(-c2ccccc2)c2cn[nH]c2c1
Show InChI InChI=1S/C14H9N3/c15-8-10-6-12(11-4-2-1-3-5-11)13-9-16-17-14(13)7-10/h1-7,9H,(H,16,17)
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n/an/a 62n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167318
PNG
(CHEMBL3797789)
Show SMILES Fc1ccc2[nH]c3cn[nH]c3c2c1
Show InChI InChI=1S/C9H6FN3/c10-5-1-2-7-6(3-5)9-8(12-7)4-11-13-9/h1-4,12H,(H,11,13)
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n/an/a 79n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167904
PNG
(CHEMBL3799496)
Show SMILES Clc1cc(-c2ccccc2)c2cn[nH]c2c1
Show InChI InChI=1S/C13H9ClN2/c14-10-6-11(9-4-2-1-3-5-9)12-8-15-16-13(12)7-10/h1-8H,(H,15,16)
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n/an/a 79n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167907
PNG
(CHEMBL3798111)
Show SMILES Cc1cc(-c2ccccc2)c2cn[nH]c2c1
Show InChI InChI=1S/C14H12N2/c1-10-7-12(11-5-3-2-4-6-11)13-9-15-16-14(13)8-10/h2-9H,1H3,(H,15,16)
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n/an/a 220n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167908
PNG
(CHEMBL3799625)
Show SMILES COc1cc(-c2ccccc2)c2cn[nH]c2c1
Show InChI InChI=1S/C14H12N2O/c1-17-11-7-12(10-5-3-2-4-6-10)13-9-15-16-14(13)8-11/h2-9H,1H3,(H,15,16)
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n/an/a 730n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167906
PNG
(CHEMBL3798664)
Show SMILES Fc1cc(-c2ccccc2)c2cn[nH]c2c1
Show InChI InChI=1S/C13H9FN2/c14-10-6-11(9-4-2-1-3-5-9)12-8-15-16-13(12)7-10/h1-8H,(H,15,16)
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n/an/a 960n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167319
PNG
(CHEMBL3797549)
Show SMILES c1n[nH]c2c1[nH]c1ccccc21
Show InChI InChI=1S/C9H7N3/c1-2-4-7-6(3-1)9-8(11-7)5-10-12-9/h1-5,11H,(H,10,12)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50209237
PNG
(6-bromo-1H-indazole | CHEMBL247365)
Show SMILES Brc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167901
PNG
(CHEMBL3798369)
Show SMILES Oc1n[nH]c2cc(Br)ccc12
Show InChI InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)9-10-7(5)11/h1-3H,(H2,9,10,11)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50209237
PNG
(6-bromo-1H-indazole | CHEMBL247365)
Show SMILES Brc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
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n/an/a 4.30E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1


Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50209237
PNG
(6-bromo-1H-indazole | CHEMBL247365)
Show SMILES Brc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
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n/an/a 4.30E+3n/an/an/an/an/an/a



UPRES-EA 3915

Curated by ChEMBL


Assay Description
Inhibition of rat neuronal NOS


Bioorg Med Chem Lett 17: 3177-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.024
BindingDB Entry DOI: 10.7270/Q2Z60NR3
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM106944
PNG
(US8592468, EbSe2)
Show SMILES O=c1[nH][se]c2ccccc12
Show InChI InChI=1S/C7H5NOSe/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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n/an/a 4.97E+3n/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as substrate preincubated for 30 mins followed by substrate addition by ...


Bioorg Med Chem Lett 26: 5254-5259 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.050
BindingDB Entry DOI: 10.7270/Q28917T7
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167905
PNG
(CHEMBL3799845)
Show SMILES c1n[nH]c2cccc(-c3ccccc3)c12
Show InChI InChI=1S/C13H10N2/c1-2-5-10(6-3-1)11-7-4-8-13-12(11)9-14-15-13/h1-9H,(H,14,15)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM106945
PNG
(US8592468, EbSe3)
Show SMILES Cn1[se]c2ccccc2c1=O
Show InChI InChI=1S/C8H7NOSe/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as substrate preincubated for 30 mins followed by substrate addition by ...


Bioorg Med Chem Lett 26: 5254-5259 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.050
BindingDB Entry DOI: 10.7270/Q28917T7
More data for this
Ligand-Target Pair
Thioredoxin reductase (TrxR)


(Escherichia coli (strain K12))
BDBM106945
PNG
(US8592468, EbSe3)
Show SMILES Cn1[se]c2ccccc2c1=O
Show InChI InChI=1S/C8H7NOSe/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)


BindingDB Entry DOI: 10.7270/Q29P3081
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50099398
PNG
(5-Bromo-1H-indazole | CHEMBL16425 | cid_761929)
Show SMILES Brc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 1.63E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2F769ZM
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50099398
PNG
(5-Bromo-1H-indazole | CHEMBL16425 | cid_761929)
Show SMILES Brc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50099398
PNG
(5-Bromo-1H-indazole | CHEMBL16425 | cid_761929)
Show SMILES Brc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 7.20E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1


Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50099398
PNG
(5-Bromo-1H-indazole | CHEMBL16425 | cid_761929)
Show SMILES Brc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 7.20E+4n/an/an/an/an/an/a



UPRES-EA 3915

Curated by ChEMBL


Assay Description
Inhibition of rat neuronal NOS


Bioorg Med Chem Lett 17: 3177-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.024
BindingDB Entry DOI: 10.7270/Q2Z60NR3
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50099398
PNG
(5-Bromo-1H-indazole | CHEMBL16425 | cid_761929)
Show SMILES Brc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 7.50E+4n/an/an/an/an/an/a



Université de Caen

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase


Bioorg Med Chem Lett 11: 1153-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00156-1
BindingDB Entry DOI: 10.7270/Q2KS6QS3
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens)
BDBM50167902
PNG
(CHEMBL3800159)
Show SMILES Cn1cc(cn1)-c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C11H10N4/c1-15-7-10(6-13-15)8-2-3-9-5-12-14-11(9)4-8/h2-7H,1H3,(H,12,14)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair