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Compile Data Set for Download or QSAR

Found 58 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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.210n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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2.70n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240232
PNG
(CHEMBL4080735)
Show SMILES Ic1ccc(NC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C13H11I2N3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,(H3,16,17,18)
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3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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13n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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38n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240234
PNG
(CHEMBL4065001)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H17F4N3O/c18-13-4-8-15(9-5-13)25-11-1-10-23-16(22)24-14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2,(H3,22,23,24)
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45n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240231
PNG
(CHEMBL4098778)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C16H17FIN3O/c17-12-2-8-15(9-3-12)22-11-1-10-20-16(19)21-14-6-4-13(18)5-7-14/h2-9H,1,10-11H2,(H3,19,20,21)
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46n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
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=1/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=1/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)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240233
PNG
(CHEMBL4102152)
Show SMILES Fc1ccc(OCCCNC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C19H23F2N3O2/c20-15-3-7-17(8-4-15)25-13-1-11-23-19(22)24-12-2-14-26-18-9-5-16(21)6-10-18/h3-10H,1-2,11-14H2,(H3,22,23,24)
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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
Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
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=1/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=1/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)
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50240231
PNG
(CHEMBL4098778)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C16H17FIN3O/c17-12-2-8-15(9-3-12)22-11-1-10-20-16(19)21-14-6-4-13(18)5-7-14/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/a 109n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
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=1/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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/a 216n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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n/an/a 417n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/a 430n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/a 491n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
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=1/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)
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Bloom syndrome protein


(Homo sapiens (Human))
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=1/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 (Human))
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=1/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 (Human))
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=1/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 (Human))
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 (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=1/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+/s2
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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=1/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=1/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 (Human))
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
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
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
Bloom syndrome protein


(Homo sapiens (Human))
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=1/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
Structural capsid protein


(Human immunodeficiency virus 1)
BDBM50490577
PNG
(CHEMBL497058)
Show SMILES CN(C)Cc1ccc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)o1
Show InChI InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of HIV1 capsid


Bioorg Med Chem Lett 23: 1132-5 (2013)

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=1/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 (Human))
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 transporter 2


(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=1/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+/s2
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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=1/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=1/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
Excitatory amino acid 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=1/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+/s2
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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
GABA transporter 3


(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=1/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+/s2
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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=1/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+/s2
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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


(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=1/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+/s2
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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
Cell cycle checkpoint protein RAD1


(Homo sapiens (Human))
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 (Human))
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 (Human))
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 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
Androgen Receptor


(Homo sapiens (Human))
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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n/an/an/an/a 2.81E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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n/an/an/an/a 1.27E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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n/an/an/an/a 9.50E+3n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
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