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Compile Data Set for Download or QSAR

Found 16 hits from East China Univesity of Science and Technology   
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
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93260
PNG
(CypA Inhibitor, 4a)
Show SMILES COC(=O)c1cc(NC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)ccc1NCc1ccccc1
Show InChI InChI=1S/C32H24N4O5/c1-39-32(38)23-18-22(12-14-24(23)33-19-20-7-3-2-4-8-20)34-31(37)21-11-13-25-26(17-21)36-30(28-10-6-16-41-28)29(35-25)27-9-5-15-40-27/h2-18,33H,19H2,1H3,(H,34,37)
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n/an/a 250 8.19E+3n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93266
PNG
(CypA Inhibitor, 4g)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C31H20N6O5S/c38-31(19-9-14-24-25(17-19)36-30(27-8-4-16-42-27)29(35-24)26-7-3-15-41-26)33-20-10-12-21(13-11-20)43(39,40)37-28-18-32-22-5-1-2-6-23(22)34-28/h1-18H,(H,33,38)(H,34,37)
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n/an/a 780 3.53E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93265
PNG
(CypA Inhibitor, 4f)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C27H18N6O5S/c34-26(30-18-7-9-19(10-8-18)39(35,36)33-27-28-12-3-13-29-27)17-6-11-20-21(16-17)32-25(23-5-2-15-38-23)24(31-20)22-4-1-14-37-22/h1-16H,(H,30,34)(H,28,29,33)
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n/an/a 960 2.28E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93264
PNG
(CypA Inhibitor, 4e)
Show SMILES Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc(-c5ccco5)c(nc4c3)-c3ccco3)cc2)no1
Show InChI InChI=1S/C27H19N5O6S/c1-16-14-24(31-38-16)32-39(34,35)19-9-7-18(8-10-19)28-27(33)17-6-11-20-21(15-17)30-26(23-5-3-13-37-23)25(29-20)22-4-2-12-36-22/h2-15H,1H3,(H,28,33)(H,31,32)
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n/an/a 2.86E+3 3.87E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93262
PNG
(CypA Inhibitor, 4c)
Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc(-c5ccco5)c(nc4c3)-c3ccco3)cc2)n1
Show InChI InChI=1S/C28H20N6O5S/c1-17-12-13-29-28(30-17)34-40(36,37)20-9-7-19(8-10-20)31-27(35)18-6-11-21-22(16-18)33-26(24-5-3-15-39-24)25(32-21)23-4-2-14-38-23/h2-16H,1H3,(H,31,35)(H,29,30,34)
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n/an/a 6.43E+3 4.10E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93257
PNG
(CypA Inhibitor, 2b)
Show SMILES CCOC(=O)[C@H]1CCCN(C1)C(=O)Nc1cc(nc2ccccc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C24H24ClN3O3/c1-2-31-23(29)17-8-6-12-28(15-17)24(30)27-22-14-21(16-7-5-9-18(25)13-16)26-20-11-4-3-10-19(20)22/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H,26,27,30)/t17-/m0/s1
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UniChem
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n/an/an/a 2.88E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93258
PNG
(CypA Inhibitor, 3a)
Show SMILES COC(=O)c1cc(ccc1NCc1ccccc1)C(=O)Nc1cc(nc2ccccc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C31H24ClN3O3/c1-38-31(37)25-17-22(14-15-26(25)33-19-20-8-3-2-4-9-20)30(36)35-29-18-28(21-10-7-11-23(32)16-21)34-27-13-6-5-12-24(27)29/h2-18,33H,19H2,1H3,(H,34,35,36)
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n/an/an/a 8.18E+3n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93259
PNG
(CypA Inhibitor, 3b)
Show SMILES COC(=O)c1cc(ccc1NCc1ccccc1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C27H26N4O6S/c1-17-18(2)30-37-26(17)31-38(34,35)22-12-10-21(11-13-22)29-25(32)20-9-14-24(23(15-20)27(33)36-3)28-16-19-7-5-4-6-8-19/h4-15,28,31H,16H2,1-3H3,(H,29,32)
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n/an/an/a 1.08E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93261
PNG
(CypA Inhibitor, 4b)
Show SMILES Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc(-c5ccco5)c(nc4c3)-c3ccco3)cc2)c1C
Show InChI InChI=1S/C28H21N5O6S/c1-16-17(2)32-39-28(16)33-40(35,36)20-10-8-19(9-11-20)29-27(34)18-7-12-21-22(15-18)31-26(24-6-4-14-38-24)25(30-21)23-5-3-13-37-23/h3-15,33H,1-2H3,(H,29,34)
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n/an/an/a 2.73E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93263
PNG
(CypA Inhibitor, 4d)
Show SMILES Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc(-c5ccco5)c(nc4c3)-c3ccco3)cc2)n1
Show InChI InChI=1S/C29H22N6O5S/c1-17-15-18(2)31-29(30-17)35-41(37,38)21-10-8-20(9-11-21)32-28(36)19-7-12-22-23(16-19)34-27(25-6-4-14-40-25)26(33-22)24-5-3-13-39-24/h3-16H,1-2H3,(H,32,36)(H,30,31,35)
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n/an/an/a 3.08E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93256
PNG
(CypA Inhibitor, 2a)
Show SMILES CC(C)CCOC(=O)Nc1cc(nc2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H24N2O2/c1-17(2)13-14-29-25(28)27-24-16-23(26-22-10-6-5-9-21(22)24)20-12-11-18-7-3-4-8-19(18)15-20/h3-12,15-17H,13-14H2,1-2H3,(H,26,27,28)
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n/an/an/a 76.2n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93255
PNG
(CypA Inhibitor, 1e)
Show SMILES CCN(CC)C(=O)CNCc1cc(nc2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C26H27N3O/c1-3-29(4-2)26(30)18-27-17-22-16-25(28-24-12-8-7-11-23(22)24)21-14-13-19-9-5-6-10-20(19)15-21/h5-16,27H,3-4,17-18H2,1-2H3
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n/an/an/a 3.41E+3n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93254
PNG
(CypA Inhibitor, 1d)
Show SMILES CCOC(=O)[C@@H]1CCCN(Cc2cc(nc3ccccc23)-c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H28N2O2/c1-2-32-28(31)23-10-7-15-30(18-23)19-24-17-27(29-26-12-6-5-11-25(24)26)22-14-13-20-8-3-4-9-21(20)16-22/h3-6,8-9,11-14,16-17,23H,2,7,10,15,18-19H2,1H3/t23-/m1/s1
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n/an/an/a 1.72E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93253
PNG
(CypA Inhibitor, 1c)
Show SMILES C(N1CCCCC1)c1cc(nc2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H24N2/c1-6-14-27(15-7-1)18-22-17-25(26-24-11-5-4-10-23(22)24)21-13-12-19-8-2-3-9-20(19)16-21/h2-5,8-13,16-17H,1,6-7,14-15,18H2
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n/an/an/a 212n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93251
PNG
(CypA Inhibitor, 1a)
Show SMILES CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(nc2ccccc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C30H30ClN3O/c1-30(2,3)33-29(35)28-17-20-9-4-5-10-22(20)18-34(28)19-23-16-27(21-11-8-12-24(31)15-21)32-26-14-7-6-13-25(23)26/h4-16,28H,17-19H2,1-3H3,(H,33,35)/t28-/m0/s1
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n/an/an/a 2.43E+4n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM93252
PNG
(CypA Inhibitor, 1b)
Show SMILES CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(nc2ccccc12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C34H33N3O/c1-34(2,3)36-33(38)32-20-25-12-6-7-13-27(25)21-37(32)22-28-19-31(35-30-15-9-8-14-29(28)30)26-17-16-23-10-4-5-11-24(23)18-26/h4-19,32H,20-22H2,1-3H3,(H,36,38)/t32-/m0/s1
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n/an/an/a 3.07E+3n/an/an/a7.425



East China Univesity of Science and Technology



Assay Description
CypA in vitro were determined by employing surface plasmon resonance (SPR) technology.


J Comb Chem 8: 326-37


Article DOI: 10.1021/cc0501561
BindingDB Entry DOI: 10.7270/Q2C24V11
More data for this
Ligand-Target Pair