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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 136.1
BDBM73772
Wt: 125.1
BDBM73774
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Wt: 114.1
BDBM73981
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Wt: 74.0
BDBM73982
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Wt: 87.1
BDBM74048
Wt: 153.1
BDBM73692
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Wt: 121.1
BDBM74411
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Wt: 137.1
BDBM74412
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Wt: 150.1
BDBM74413
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Wt: 121.1
BDBM74419
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Wt: 101.1
BDBM74420
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Wt: 154.1
BDBM74208
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Wt: 99.0
BDBM74253
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Wt: 144.1
BDBM74254
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Wt: 122.1
BDBM74255
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Displayed 1 to 15 (of 1415 total )  |  Next  |  Last  >>

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

Found 24 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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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PubMed
4.90E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
BindingDB Entry DOI: 10.7270/Q29888CF
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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5.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
BindingDB Entry DOI: 10.7270/Q29888CF
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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7.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
BindingDB Entry DOI: 10.7270/Q29888CF
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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6.80E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
BindingDB Entry DOI: 10.7270/Q29888CF
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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PubMed
7.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
BindingDB Entry DOI: 10.7270/Q29888CF
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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7.20E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
BindingDB Entry DOI: 10.7270/Q29888CF
More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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5.30E+5n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM74255
PNG
((3-amino-2-methyl-phenyl)amine | 1,3-Benzenediamin...)
Show SMILES Cc1c(N)cccc1N
Show InChI InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length PI3Kalpha (unknown origin) assessed as reduction in PIP3 formation using PIP2 as substrate after 45 mins by fluorescence po...


Bioorg Med Chem 25: 1481-1486 (2017)


Article DOI: 10.1016/j.bmc.2017.01.012
More data for this
Ligand-Target Pair
Alpha-(1,3)-fucosyltransferase VII


(HUMAN)
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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n/an/a>2.00E+5n/an/an/an/a7.322



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74411
PNG
(2,4-dimethylaniline | 2,4-xylidine | MLS002302982 ...)
Show SMILES Cc1ccc(N)c(C)c1
Show InChI InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74412
PNG
(2-ethoxyaniline | MLS002303053 | SMR001307334 | ci...)
Show SMILES CCOc1ccccc1N
Show InChI InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
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Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74413
PNG
(MLS002415739 | N-(3-aminophenyl)acetamide | N-(3-a...)
Show SMILES CC(=O)Nc1cccc(N)c1
Show InChI InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)
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n/an/an/an/a 8.70E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74419
PNG
(Formanilide | MLS002415732 | N-phenylformamide | N...)
Show SMILES O=CNc1ccccc1
Show InChI InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74420
PNG
(1,3-dimethylbutylamine | 4-methyl-2-pentanamine | ...)
Show SMILES CC(C)CC(C)N
Show InChI InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74255
PNG
((3-amino-2-methyl-phenyl)amine | 1,3-Benzenediamin...)
Show SMILES Cc1c(N)cccc1N
Show InChI InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
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Broad Institute

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74254
PNG
(2-methyl-3-oxobutanoic acid ethyl ester | 3-keto-2...)
Show SMILES CCOC(=O)C(C)C(C)=O
Show InChI InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74253
PNG
(2-cyanoacetic acid methyl ester | MLS002177808 | M...)
Show SMILES COC(=O)CC#N
Show InChI InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
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Broad Institute

Curated by PubChem BioAssay


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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74208
PNG
(2,4-bis(oxidanyl)benzoic acid | 2,4-dihydroxybenzo...)
Show SMILES OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

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Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM74048
PNG
(MLS001065606 | N-butylidenehydroxylamine | SMR0005...)
Show SMILES CCCCN=O
Show InChI InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3
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Broad Institute

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Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM73982
PNG
(MLS001065602 | N,N-dimethylnitrous amide | N-Nitro...)
Show SMILES CN(C)N=O
Show InChI InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3
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Broad Institute

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Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM73981
PNG
(2,5-Hexanedione | MLS001065580 | SMR000568468 | ci...)
Show SMILES CC(=O)CCC(C)=O
Show InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
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Broad Institute

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Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM73774
PNG
(2-amino-6-methyl-1H-pyrimidin-4-one | 2-azanyl-6-m...)
Show SMILES Cc1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
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Broad Institute

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Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM73692
PNG
(2-[methyl(2-pyrazinyl)amino]-1-ethanol | 2-[methyl...)
Show SMILES CN(CCO)c1cnccn1
Show InChI InChI=1S/C7H11N3O/c1-10(4-5-11)7-6-8-2-3-9-7/h2-3,6,11H,4-5H2,1H3
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Broad Institute

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Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM73772
PNG
(1-Cyano-2,3,7-triaza-bicyclo[3.3.0]oct-2-ene | 3a,...)
Show SMILES N#CC12CNCC1CN=N2
Show InChI InChI=1S/C6H8N4/c7-3-6-4-8-1-5(6)2-9-10-6/h5,8H,1-2,4H2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair