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Compile Data Set for Download or QSAR

Found 37 hits from Drexel University College of Medicine   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074933
PNG
(2-biphenyl-4-yl-propionic acid | CHEMBL317434 | al...)
Show SMILES CC(C(O)=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
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130n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of compound towards prostaglandin G/H synthase 1 was evaluated


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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1.00E+3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of compound towards prostaglandin G/H synthase 1 was evaluated


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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n/an/a 12n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074933
PNG
(2-biphenyl-4-yl-propionic acid | CHEMBL317434 | al...)
Show SMILES CC(C(O)=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
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n/an/a 32n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139251
PNG
(2-(3-Bromo-4-isobutyl-phenyl)-propionic acid | CHE...)
Show SMILES CC(C)Cc1ccc(cc1Br)C(C)C(O)=O
Show InChI InChI=1S/C13H17BrO2/c1-8(2)6-11-5-4-10(7-12(11)14)9(3)13(15)16/h4-5,7-9H,6H2,1-3H3,(H,15,16)
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n/an/a 110n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bloom syndrome protein


(Homo sapiens)
BDBM50440531
PNG
(CHEMBL2426168)
Show SMILES Fc1ccc(NC(=O)Nc2nnc(s2)-c2ccncc2)cc1C(F)(F)F
Show InChI InChI=1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BLM helicase (unknown origin) binding to DNA


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139244
PNG
(2-Biphenyl-4-yl-N,N-dimethyl-propionamide | CHEMBL...)
Show SMILES CC(C(=O)N(C)C)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C17H19NO/c1-13(17(19)18(2)3)14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-13H,1-3H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Werner syndrome ATP-dependent helicase


(Homo sapiens)
BDBM50440531
PNG
(CHEMBL2426168)
Show SMILES Fc1ccc(NC(=O)Nc2nnc(s2)-c2ccncc2)cc1C(F)(F)F
Show InChI InChI=1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of WRN helicase (unknown origin)


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139248
PNG
(2-(2-Fluoro-biphenyl-4-yl)-propionamide | CHEMBL35...)
Show SMILES CC(C(N)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H14FNO/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18)
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n/an/a 8.30E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Double-strand break repair protein MRE11A


(Homo sapiens)
BDBM50044627
PNG
(MIRIN | Mirin)
Show SMILES Oc1ccc(cc1)-c1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C10H8N2O2S/c13-7-3-1-6(2-4-7)8-5-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of purified recombinant Mre11 exonuclease activity (unknown origin)


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139250
PNG
(2-Biphenyl-4-yl-N-methyl-propionamide | CHEMBL1619...)
Show SMILES CNC(=O)C(C)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H17NO/c1-12(16(18)17-2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,17,18)
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n/an/a 1.95E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Werner syndrome ATP-dependent helicase


(Homo sapiens)
BDBM50044626
PNG
(CHEMBL1374426)
Show SMILES CCC(=O)OCN1C(=O)C=CC1=O
Show InChI InChI=1S/C8H9NO4/c1-2-8(12)13-5-9-6(10)3-4-7(9)11/h3-4H,2,5H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of WRN helicase (unknown origin)


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
GABA transporter 1


(Homo sapiens)
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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n/an/a 2.06E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GAT-1 (unknown origin) expressed in african green monkey COS7 cells using [3H]-GABA as substrate after 10 mins by scintillation countin...


J Nat Prod 76: 1889-95 (2013)


Article DOI: 10.1021/np400452n
BindingDB Entry DOI: 10.7270/Q2805413
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139247
PNG
(2-(2-Fluoro-biphenyl-4-yl)-N-methyl-propionamide |...)
Show SMILES CNC(=O)C(C)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H16FNO/c1-11(16(19)18-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139242
PNG
(2-Biphenyl-4-yl-propionic acid methyl ester | CHEM...)
Show SMILES COC(=O)C(C)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H16O2/c1-12(16(17)18-2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3
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n/an/a 2.85E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens)
BDBM48804
PNG
(3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-...)
Show SMILES O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
Show InChI InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
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n/an/a 3.50E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human RAD51-mediated DNA strand exchange at using pBSK (+) gapped and linear dsDNA substrates by joint molecule formation assay


J Med Chem 55: 3011-20 (2012)


Article DOI: 10.1021/jm201173g
BindingDB Entry DOI: 10.7270/Q2028SKG
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens)
BDBM48804
PNG
(3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-...)
Show SMILES O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
Show InChI InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
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n/an/a 3.50E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human RAD51-mediated DNA branch migration using [32P]-labeled 5'-joint molecules after 8 hrs by branch migration assay


J Med Chem 55: 3011-20 (2012)


Article DOI: 10.1021/jm201173g
BindingDB Entry DOI: 10.7270/Q2028SKG
More data for this
Ligand-Target Pair
Bloom syndrome protein


(Homo sapiens)
BDBM50440531
PNG
(CHEMBL2426168)
Show SMILES Fc1ccc(NC(=O)Nc2nnc(s2)-c2ccncc2)cc1C(F)(F)F
Show InChI InChI=1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BLM helicase (unknown origin) assessed as branch migration activity


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139243
PNG
(2-(4-Isobutyl-3-nitro-phenyl)-propionic acid | CHE...)
Show SMILES CC(C)Cc1ccc(cc1[N+]([O-])=O)C(C)C(O)=O
Show InChI InChI=1S/C13H17NO4/c1-8(2)6-11-5-4-10(9(3)13(15)16)7-12(11)14(17)18/h4-5,7-9H,6H2,1-3H3,(H,15,16)
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n/an/a 5.90E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139249
PNG
(2-Biphenyl-4-yl-propionamide | CHEMBL162029)
Show SMILES CC(C(N)=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H15NO/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H2,16,17)
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n/an/a 6.45E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
Double-strand break repair protein MRE11A


(Homo sapiens)
BDBM50044627
PNG
(MIRIN | Mirin)
Show SMILES Oc1ccc(cc1)-c1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C10H8N2O2S/c13-7-3-1-6(2-4-7)8-5-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)
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n/an/a 6.60E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mre11 exonuclease activity (unknown origin) in cell free extracts


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Excitatory Amino Acid EAAT2


()
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of EAAT2 (unknown origin) expressed in african green monkey COS7 cells using [3H]-glutamic acid as substrate after 10 mins by scintillatio...


J Nat Prod 76: 1889-95 (2013)


Article DOI: 10.1021/np400452n
BindingDB Entry DOI: 10.7270/Q2805413
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139246
PNG
(2-(2-Fluoro-biphenyl-4-yl)-propionic acid methyl e...)
Show SMILES COC(=O)C(C)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3
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n/an/a 2.10E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50139245
PNG
(2-(2-Fluoro-biphenyl-4-yl)-N,N-dimethyl-propionami...)
Show SMILES CC(C(=O)N(C)C)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C17H18FNO/c1-12(17(20)19(2)3)14-9-10-15(16(18)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3
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n/an/a 2.15E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Reverisible competitive inhibition of prostaglandin G/H synthase 1


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
GABA transporter 3


(Homo sapiens)
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GAT-3 (unknown origin) expressed in african green monkey COS7 cells using [3H]-GABA as substrate after 10 mins by scintillation countin...


J Nat Prod 76: 1889-95 (2013)


Article DOI: 10.1021/np400452n
BindingDB Entry DOI: 10.7270/Q2805413
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GlyT1 (unknown origin) expressed in MDCK cells using [3H]-glycine as substrate after 10 mins by scintillation counting


J Nat Prod 76: 1889-95 (2013)


Article DOI: 10.1021/np400452n
BindingDB Entry DOI: 10.7270/Q2805413
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 3


(HUMAN)
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of EAAT3 (unknown origin) expressed in african green monkey COS7 cells using [3H]-glutamic acid as substrate after 10 mins by scintillatio...


J Nat Prod 76: 1889-95 (2013)


Article DOI: 10.1021/np400452n
BindingDB Entry DOI: 10.7270/Q2805413
More data for this
Ligand-Target Pair
Excitatory amino acid transporter 1


(HUMAN)
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of EAAT1 (unknown origin) expressed in african green monkey COS7 cells using [3H]-glutamic acid as substrate after 10 mins by scintillatio...


J Nat Prod 76: 1889-95 (2013)


Article DOI: 10.1021/np400452n
BindingDB Entry DOI: 10.7270/Q2805413
More data for this
Ligand-Target Pair
Cell cycle checkpoint protein RAD1


(Homo sapiens)
BDBM39120
PNG
(3-chloranyl-1-(3,4-dichlorophenyl)-4-morpholin-4-y...)
Show SMILES ClC1=C(N2CCOCC2)C(=O)N(C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl3N2O3/c15-9-2-1-8(7-10(9)16)19-13(20)11(17)12(14(19)21)18-3-5-22-6-4-18/h1-2,7H,3-6H2
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n/an/an/an/a 5.00E+3n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of RAD1 (unknown origin) binding to ssDNA


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Cell cycle checkpoint protein RAD1


(Homo sapiens)
BDBM50044628
PNG
(CHEBI:4286 | CHEMBL1162148)
Show SMILES OS(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S
Show InChI InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
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n/an/an/a 2.00E+3n/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RAD1 (unknown origin) by surface plasmon resonance method


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Cell cycle checkpoint protein RAD1


(Homo sapiens)
BDBM50044628
PNG
(CHEBI:4286 | CHEMBL1162148)
Show SMILES OS(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S
Show InChI InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
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n/an/an/an/a 1.00E+3n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of RAD1 (unknown origin) binding to ssDNA


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Cell cycle checkpoint protein RAD1


(Homo sapiens)
BDBM50424495
PNG
(CHEMBL2316726)
Show SMILES COc1ccc(cc1)C1=C(N2CCOCC2)C(=O)N(C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H18Cl2N2O4/c1-28-15-5-2-13(3-6-15)18-19(24-8-10-29-11-9-24)21(27)25(20(18)26)14-4-7-16(22)17(23)12-14/h2-7,12H,8-11H2,1H3
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n/an/an/an/a 4.40E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of RAD1 (unknown origin) binding to ssDNA


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
DNA repair and recombination protein RAD54-like


(Homo sapiens)
BDBM50447758
PNG
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)
Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O
Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
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n/an/an/an/a 1.65E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of RAD54 (unknown origin) ATPase activity assessed as generation of reactive oxygen species


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Cell cycle checkpoint protein RAD1


(Homo sapiens)
BDBM48804
PNG
(3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-...)
Show SMILES O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
Show InChI InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
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n/an/an/a 5.60E+3n/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RAD1 (unknown origin) by surface plasmon resonance method


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
Cell cycle checkpoint protein RAD1


(Homo sapiens)
BDBM48804
PNG
(3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-...)
Show SMILES O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
Show InChI InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
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n/an/an/an/a 2.70E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of RAD1 (unknown origin) binding to ssDNA


Bioorg Med Chem Lett 24: 3006-13 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens)
BDBM48804
PNG
(3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-...)
Show SMILES O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
Show InChI InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
PDB
MMDB

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n/an/an/a 5.60E+3n/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human RAD51 in absence of ATP by SPR method


J Med Chem 55: 3011-20 (2012)


Article DOI: 10.1021/jm201173g
BindingDB Entry DOI: 10.7270/Q2028SKG
More data for this
Ligand-Target Pair