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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50044976   
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))
BDBM50039742
PNG
(CHEMBL3357852)
Show SMILES [H][C@]1([#6]-[#6][C@]2([#6])[#6]-3=[#6](-[#6]-[#6][C@@]12[#6])[C@@]1([#6])[#6]\[#6](=[#6]/[#6](-[#8])=O)-[#6](=O)C([#6])([#6])[C@]1([H])[#6]-[#6]-3)[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8]-[#6]-c1ccccc1 |r,c:6|
Show InChI InChI=1S/C39H52O5/c1-25(2)12-11-15-28(35(43)44-24-26-13-9-8-10-14-26)29-18-20-39(7)31-16-17-32-36(3,4)34(42)27(22-33(40)41)23-37(32,5)30(31)19-21-38(29,39)6/h8-10,12-14,22,28-29,32H,11,15-21,23-24H2,1-7H3,(H,40,41)/b27-22+/t28-,29-,32-,37+,38-,39+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039709
PNG
(CHEMBL3357850)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(=O)N(C)C)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C36H51NO4/c1-33(2)29-15-14-28-27(34(29,3)20-19-30(33)38)18-22-35(4)26(17-21-36(28,35)5)25(13-16-31(39)37(6)7)32(40)41-23-24-11-9-8-10-12-24/h8-12,25-26,29H,13-23H2,1-7H3/t25-,26-,29-,34+,35-,36+/m0/s1
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n/an/a 830n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039706
PNG
(CHEMBL3352871)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(O)=O)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C34H44O6/c1-31(2)26-13-12-24-29(32(26,3)17-16-27(31)36)25(35)19-34(5)23(15-18-33(24,34)4)22(11-14-28(37)38)30(39)40-20-21-9-7-6-8-10-21/h6-10,22-23,26H,11-20H2,1-5H3,(H,37,38)/t22-,23-,26-,32-,33+,34-/m0/s1
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n/an/a 1.47E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039842
PNG
(CHEMBL3357857)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCc1nnn[nH]1)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C34H46N4O3/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)39)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29-35-37-38-36-29)30(40)41-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H,35,36,37,38)/t23-,24-,27-,32+,33-,34+/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039668
PNG
(CHEMBL3357846)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(O)=O)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C34H46O5/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)35)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(36)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H,36,37)/t23-,24-,27-,32+,33-,34+/m0/s1
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n/an/a 3.68E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM24777
PNG
(5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...)
Show SMILES Oc1cccc2C(=O)C=CC(=O)c12 |c:8|
Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
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n/an/a 1.01E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039667
PNG
(CHEMBL479910)
Show SMILES [H][C@]1([#6]-[#6][C@]2([#6])[#6]-3=[#6](-[#6]-[#6][C@@]12[#6])[C@@]1([#6])[#6]-[#6]-[#6](=O)C([#6])([#6])[C@]1([H])[#6]-[#6]-3)[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O |r,c:6|
Show InChI InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,28+,29-,30+/m0/s1
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n/an/a 1.32E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039840
PNG
(CHEMBL3357856)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC#N)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C34H45NO3/c1-31(2)28-14-13-27-26(32(28,3)18-17-29(31)36)16-20-33(4)25(15-19-34(27,33)5)24(12-9-21-35)30(37)38-22-23-10-7-6-8-11-23/h6-8,10-11,24-25,28H,9,12-20,22H2,1-5H3/t24-,25-,28-,32+,33-,34+/m0/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039708
PNG
(CHEMBL3357849)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(=O)N1CCN(C)CC1)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C39H56N2O4/c1-36(2)32-14-13-31-30(37(32,3)19-18-33(36)42)17-21-38(4)29(16-20-39(31,38)5)28(35(44)45-26-27-10-8-7-9-11-27)12-15-34(43)41-24-22-40(6)23-25-41/h7-11,28-29,32H,12-26H2,1-6H3/t28-,29-,32-,37+,38-,39+/m0/s1
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n/an/a 3.15E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039837
PNG
(CHEMBL3357854)
Show SMILES [H][C@]1([#6]-[#6][C@]2([#6])[#6]-3=[#6](-[#6]-[#6][C@@]12[#6])[C@@]1([#6])[#6]\[#6](=[#6]/[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-2)-[#6](=O)C([#6])([#6])[C@]1([H])[#6]-[#6]-3)[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8]-[#6]-c1ccccc1 |r,c:6|
Show InChI InChI=1S/C44H62N2O4/c1-30(2)13-12-16-33(40(49)50-29-31-14-10-9-11-15-31)34-19-21-44(7)36-17-18-37-41(3,4)39(48)32(27-38(47)46-25-23-45(8)24-26-46)28-42(37,5)35(36)20-22-43(34,44)6/h9-11,13-15,27,33-34,37H,12,16-26,28-29H2,1-8H3/b32-27+/t33-,34-,37-,42+,43-,44+/m0/s1
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n/an/a 3.23E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039838
PNG
(CHEMBL3357855)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(N)=O)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C34H47NO4/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)36)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(35)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H2,35,37)/t23-,24-,27-,32+,33-,34+/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039707
PNG
(CHEMBL3357848)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(=O)N1CCNCC1)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C38H54N2O4/c1-35(2)31-13-12-30-29(36(31,3)18-17-32(35)41)16-20-37(4)28(15-19-38(30,37)5)27(11-14-33(42)40-23-21-39-22-24-40)34(43)44-25-26-9-7-6-8-10-26/h6-10,27-28,31,39H,11-25H2,1-5H3/t27-,28-,31-,36+,37-,38+/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039710
PNG
(CHEMBL3357851)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@H](CCC(=O)OC)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C35H48O5/c1-32(2)28-14-13-27-26(33(28,3)19-18-29(32)36)17-21-34(4)25(16-20-35(27,34)5)24(12-15-30(37)39-6)31(38)40-22-23-10-8-7-9-11-23/h7-11,24-25,28H,12-22H2,1-6H3/t24-,25-,28-,33+,34-,35+/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039703
PNG
(CHEMBL3357847)
Show SMILES [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](CCC(O)=O)C(=O)OCc1ccccc1 |r,c:6|
Show InChI InChI=1S/C34H44O6/c1-31(2)26-19-25(35)29-24(32(26,3)16-15-27(31)36)14-17-33(4)23(13-18-34(29,33)5)22(11-12-28(37)38)30(39)40-20-21-9-7-6-8-10-21/h6-10,22-23,26H,11-20H2,1-5H3,(H,37,38)/t22-,23-,26-,32+,33-,34+/m0/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50039835
PNG
(CHEMBL3357853)
Show SMILES [H][C@]1([#6]-[#6][C@]2([#6])[#6]-3=[#6](-[#6]-[#6][C@@]12[#6])[C@@]1([#6])[#6]\[#6](=[#6]/[#6](=O)-[#7]-2-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6](=O)C([#6])([#6])[C@]1([H])[#6]-[#6]-3)[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8]-[#6]-c1ccccc1 |r,c:6|
Show InChI InChI=1S/C43H60N2O4/c1-29(2)12-11-15-32(39(48)49-28-30-13-9-8-10-14-30)33-18-20-43(7)35-16-17-36-40(3,4)38(47)31(26-37(46)45-24-22-44-23-25-45)27-41(36,5)34(35)19-21-42(33,43)6/h8-10,12-14,26,32-33,36,44H,11,15-25,27-28H2,1-7H3/b31-26+/t32-,33-,36-,41+,42-,43+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by protease-coupled assay


Bioorg Med Chem Lett 24: 5612-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.087
BindingDB Entry DOI: 10.7270/Q2MG7R4K
More data for this
Ligand-Target Pair