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PubMed code 24147804

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443300
PNG
(CHEMBL3088230)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=S)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
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n/an/an/a 323n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-ATRIP2 from RPA70NAB domain (unknown origin) by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443305
PNG
(CHEMBL3088226)
Show SMILES OC(=O)c1ccc(o1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
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n/an/an/a 1.40E+6n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443302
PNG
(CHEMBL3088229)
Show SMILES Cc1cccc(c1)-n1nc(cc1-c1ccc(OCc2ccc(cc2)-c2ccc(o2)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C29H22N2O6/c1-18-3-2-4-22(15-18)31-25(16-24(30-31)28(32)33)20-9-11-23(12-10-20)36-17-19-5-7-21(8-6-19)26-13-14-27(37-26)29(34)35/h2-16H,17H2,1H3,(H,32,33)(H,34,35)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443300
PNG
(CHEMBL3088230)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=S)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
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n/an/an/a 290n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70NAB (unknown origin) by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443302
PNG
(CHEMBL3088229)
Show SMILES Cc1cccc(c1)-n1nc(cc1-c1ccc(OCc2ccc(cc2)-c2ccc(o2)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C29H22N2O6/c1-18-3-2-4-22(15-18)31-25(16-24(30-31)28(32)33)20-9-11-23(12-10-20)36-17-19-5-7-21(8-6-19)26-13-14-27(37-26)29(34)35/h2-16H,17H2,1H3,(H,32,33)(H,34,35)
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n/an/an/a 2.60E+4n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50437283
PNG
(CHEMBL449442)
Show SMILES Clc1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C7H5ClN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
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n/an/an/a 1.85E+6n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50424720
PNG
(CHEMBL2314511)
Show SMILES Cc1cccc2c(c([nH]c12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C16H13NO2/c1-10-6-5-9-12-13(11-7-3-2-4-8-11)15(16(18)19)17-14(10)12/h2-9,17H,1H3,(H,18,19)
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n/an/an/a 6.40E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443300
PNG
(CHEMBL3088230)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=S)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
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n/an/an/a 190n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-ATRIP2 from RPA70N (1 to 120) (unknown origin) by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443305
PNG
(CHEMBL3088226)
Show SMILES OC(=O)c1ccc(o1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
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n/an/an/a 7.10E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443300
PNG
(CHEMBL3088230)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=S)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
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n/an/an/a 5.20E+3n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-ss-DNA from RPA70AB domain (unknown origin) by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443303
PNG
(CHEMBL3088228)
Show SMILES CCc1c(O)nc2[nH]c3ccccc3n2c1=O
Show InChI InChI=1S/C12H11N3O2/c1-2-7-10(16)14-12-13-8-5-3-4-6-9(8)15(12)11(7)17/h3-6,16H,2H2,1H3,(H,13,14)
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n/an/an/a 1.62E+6n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443304
PNG
(CHEMBL3088227)
Show SMILES Cc1cccc(c1)-n1nc(cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
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n/an/an/a>2.00E+6n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443304
PNG
(CHEMBL3088227)
Show SMILES Cc1cccc(c1)-n1nc(cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
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n/an/an/a 5.80E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443300
PNG
(CHEMBL3088230)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=S)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
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n/an/an/a 190n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM45821
PNG
(3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid |...)
Show SMILES OC(=O)c1cc(n[nH]1)-c1ccc(F)cc1
Show InChI InChI=1S/C10H7FN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
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n/an/an/a 1.12E+6n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443300
PNG
(CHEMBL3088230)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=S)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
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n/an/an/a 2.30E+3n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of FITC-ss-DNA from RPA70NAB domain (unknown origin) by FPA assay


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replication protein A 70 kDa DNA-binding subunit


(Homo sapiens (Human))
BDBM50443301
PNG
(CHEMBL3088231)
Show SMILES OC(=O)c1cc(-c2ccc(CNC(=O)c3ccc(cc3Cl)-c3ccc(o3)C(O)=O)cc2)n(n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40)
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n/an/an/a 2.90E+3n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy


J Med Chem 56: 9242-50 (2013)


Article DOI: 10.1021/jm401333u
BindingDB Entry DOI: 10.7270/Q2B56M5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%