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PubMed code 21504850

Compile data set for download or QSAR
Found 18 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
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343856
PNG
(4-(2-(3-(3,4-Dichlorophenyl)ureido)-6-nitroquinazo...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H14Cl2N6O5/c23-16-7-5-13(9-17(16)24)26-22(33)29-21-27-18-8-6-14(30(34)35)10-15(18)19(28-21)25-12-3-1-11(2-4-12)20(31)32/h1-10H,(H,31,32)(H3,25,26,27,28,29,33)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343862
PNG
(4-(6-Nitro-2-(4-phenoxyphenylamino)quinazolin-4-yl...)
Show SMILES OC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C27H19N5O5/c33-26(34)17-6-8-18(9-7-17)28-25-23-16-20(32(35)36)12-15-24(23)30-27(31-25)29-19-10-13-22(14-11-19)37-21-4-2-1-3-5-21/h1-16H,(H,33,34)(H2,28,29,30,31)
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n/an/a 4.87E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343858
PNG
(4-(6-nitro-2-(3-(4-(trifluoromethyl)phenyl)ureido)...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)Nc3ccc(cc3)C(F)(F)F)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H15F3N6O5/c24-23(25,26)13-3-7-15(8-4-13)28-22(35)31-21-29-18-10-9-16(32(36)37)11-17(18)19(30-21)27-14-5-1-12(2-6-14)20(33)34/h1-11H,(H,33,34)(H3,27,28,29,30,31,35)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343857
PNG
(4-(6-nitro-2-(3-(3-(trifluoromethyl)phenyl)ureido)...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H15F3N6O5/c24-23(25,26)13-2-1-3-15(10-13)28-22(35)31-21-29-18-9-8-16(32(36)37)11-17(18)19(30-21)27-14-6-4-12(5-7-14)20(33)34/h1-11H,(H,33,34)(H3,27,28,29,30,31,35)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343855
PNG
(4-(2-(3-(4-Chlorophenyl)ureido)-6-nitroquinazolin-...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)Nc3ccc(Cl)cc3)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H15ClN6O5/c23-13-3-7-15(8-4-13)25-22(32)28-21-26-18-10-9-16(29(33)34)11-17(18)19(27-21)24-14-5-1-12(2-6-14)20(30)31/h1-11H,(H,30,31)(H3,24,25,26,27,28,32)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343850
PNG
(4-(6-Nitro-4-(4-phenoxyphenylamino)quinazolin-2-yl...)
Show SMILES OC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3cc(ccc3n2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C27H19N5O5/c33-26(34)17-6-8-19(9-7-17)29-27-30-24-15-12-20(32(35)36)16-23(24)25(31-27)28-18-10-13-22(14-11-18)37-21-4-2-1-3-5-21/h1-16H,(H,33,34)(H2,28,29,30,31)
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n/an/a 9.46E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343852
PNG
(2-(6-Nitro-2-(4-phenoxyphenylamino)quinazolin-4-yl...)
Show SMILES O[P+](O)([O-])OCCNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C22H20N5O7P/c28-27(29)16-8-11-20-19(14-16)21(23-12-13-33-35(30,31)32)26-22(25-20)24-15-6-9-18(10-7-15)34-17-4-2-1-3-5-17/h1-11,14H,12-13H2,(H2,30,31,32)(H2,23,24,25,26)
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n/an/a 9.75E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343851
PNG
(4-(2-(4-Phenoxyphenylamino)quinazolin-4-ylamino)be...)
Show SMILES OC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc3ccccc23)cc1
Show InChI InChI=1S/C27H20N4O3/c32-26(33)18-10-12-19(13-11-18)28-25-23-8-4-5-9-24(23)30-27(31-25)29-20-14-16-22(17-15-20)34-21-6-2-1-3-7-21/h1-17H,(H,32,33)(H2,28,29,30,31)
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n/an/a 9.81E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343854
PNG
(4-(2-(3-(3-Fluorophenyl)ureido)-6-nitroquinazolin-...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)Nc3cccc(F)c3)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H15FN6O5/c23-13-2-1-3-15(10-13)25-22(32)28-21-26-18-9-8-16(29(33)34)11-17(18)19(27-21)24-14-6-4-12(5-7-14)20(30)31/h1-11H,(H,30,31)(H3,24,25,26,27,28,32)
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n/an/a 1.34E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343866
PNG
(3-(2-(3,5-Bis(trifluoromethyl)benzylamino)-6-nitro...)
Show SMILES OC(=O)CCNc1nc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C20H15F6N5O4/c21-19(22,23)11-5-10(6-12(7-11)20(24,25)26)9-28-18-29-15-2-1-13(31(34)35)8-14(15)17(30-18)27-4-3-16(32)33/h1-2,5-8H,3-4,9H2,(H,32,33)(H2,27,28,29,30)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343864
PNG
(2-(6-Nitro-2-(4-phenoxyphenylamino)quinazolin-4-yl...)
Show SMILES OC(=O)CNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C22H17N5O5/c28-20(29)13-23-21-18-12-15(27(30)31)8-11-19(18)25-22(26-21)24-14-6-9-17(10-7-14)32-16-4-2-1-3-5-16/h1-12H,13H2,(H,28,29)(H2,23,24,25,26)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343863
PNG
(4-(6-Amino-2-(4-phenoxyphenylamino)quinazolin-4-yl...)
Show SMILES Nc1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)nc(Nc3ccc(cc3)C(O)=O)c2c1
Show InChI InChI=1S/C27H21N5O3/c28-18-8-15-24-23(16-18)25(29-19-9-6-17(7-10-19)26(33)34)32-27(31-24)30-20-11-13-22(14-12-20)35-21-4-2-1-3-5-21/h1-16H,28H2,(H,33,34)(H2,29,30,31,32)
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n/an/a 2.31E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343865
PNG
(3-(6-Nitro-2-(4-phenoxyphenylamino)quinazolin-4-yl...)
Show SMILES OC(=O)CCNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C23H19N5O5/c29-21(30)12-13-24-22-19-14-16(28(31)32)8-11-20(19)26-23(27-22)25-15-6-9-18(10-7-15)33-17-4-2-1-3-5-17/h1-11,14H,12-13H2,(H,29,30)(H2,24,25,26,27)
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n/an/a 3.14E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343867
PNG
(4-(2-(3,5-Bis(trifluoromethyl)benzylamino)-6-nitro...)
Show SMILES OC(=O)CCCNc1nc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C21H17F6N5O4/c22-20(23,24)12-6-11(7-13(8-12)21(25,26)27)10-29-19-30-16-4-3-14(32(35)36)9-15(16)18(31-19)28-5-1-2-17(33)34/h3-4,6-9H,1-2,5,10H2,(H,33,34)(H2,28,29,30,31)
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n/an/a 3.32E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343853
PNG
(2-(2-(Benzylamino)-6-nitroquinazolin-4-ylamino)eth...)
Show SMILES O[P+](O)([O-])OCCNc1nc(NCc2ccccc2)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C17H18N5O6P/c23-22(24)13-6-7-15-14(10-13)16(18-8-9-28-29(25,26)27)21-17(20-15)19-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,25,26,27)(H2,18,19,20,21)
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n/an/a 4.65E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343859
PNG
(4-(6-Nitro-2-(3-phenethylureido)quinazolin-4-ylami...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)NCCc3ccccc3)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C24H20N6O5/c31-22(32)16-6-8-17(9-7-16)26-21-19-14-18(30(34)35)10-11-20(19)27-23(28-21)29-24(33)25-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,31,32)(H3,25,26,27,28,29,33)
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n/an/a 5.25E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343860
PNG
(4-(2-(3-Cyclohexylureido)-6-nitroquinazolin-4-ylam...)
Show SMILES OC(=O)c1ccc(Nc2nc(NC(=O)NC3CCCCC3)nc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H22N6O5/c29-20(30)13-6-8-15(9-7-13)23-19-17-12-16(28(32)33)10-11-18(17)25-21(26-19)27-22(31)24-14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H,29,30)(H3,23,24,25,26,27,31)
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Article
PubMed
n/an/a 5.42E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))		BDBM50343861
PNG
(3-(2-(3-(3,4-dichlorophenyl)ureido)-6-nitroquinazo...)
Show SMILES OC(=O)CCNc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C18H14Cl2N6O5/c19-12-3-1-9(7-13(12)20)22-18(29)25-17-23-14-4-2-10(26(30)31)8-11(14)16(24-17)21-6-5-15(27)28/h1-4,7-8H,5-6H2,(H,27,28)(H3,21,22,23,24,25,29)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry

Bioorg Med Chem 19: 2797-807 (2011)


Article DOI: 10.1016/j.bmc.2011.03.058
BindingDB Entry DOI: 10.7270/Q2SF2WHG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%