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Compile Data Set for Download or QSAR

Found 350 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1'   
Target
(Institution)
LigandTarget
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)
BDBM34012
PNG
(3-fluorophenylalanine derivative, 21b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C18H17FNO5PS/c19-14-6-3-4-12(8-14)9-15(11-25-26(22,23)24)20-18(21)17-10-13-5-1-2-7-16(13)27-17/h1-8,10,15H,9,11H2,(H,20,21)(H2,22,23,24)/t15-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305679
PNG
((R)-methyl 2-(5-(4-(aminomethyl)phenyl)-2-methylfu...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(oc1C)-c1ccc(CN)cc1
Show InChI InChI=1S/C24H24N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12-13,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437705
PNG
(CHEMBL2409075)
Show SMILES Cc1oc(cc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(O)=O)-c1ccc(CN)cc1
Show InChI InChI=1S/C23H22N4O4/c1-13-16(10-20(31-13)15-8-6-14(12-24)7-9-15)22(28)27-19(23(29)30)11-21-25-17-4-2-3-5-18(17)26-21/h2-10,19H,11-12,24H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t19-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305675
PNG
((R)-3-(1H-benzo[d]imidazol-2-yl)-2-(5-(4-methoxyph...)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)N[C@H](Cc2nc3ccccc3[nH]2)C(O)=O)c(C)o1
Show InChI InChI=1S/C23H21N3O5/c1-13-16(11-20(31-13)14-7-9-15(30-2)10-8-14)22(27)26-19(23(28)29)12-21-24-17-5-3-4-6-18(17)25-21/h3-11,19H,12H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t19-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM34010
PNG
(benzothiophene carboxamide, 18b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/t15-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305678
PNG
((R)-methyl 3-(1H-benzo[d]imidazol-2-yl)-2-(5-(4-cy...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(oc1C)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H20N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437703
PNG
(CHEMBL2409070)
Show SMILES Oc1c(cc(cc1[N+]([O-])=O)-c1c(O)c(cc(F)c1[N+]([O-])=O)[N+]([O-])=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H14FN3O9/c23-15-9-17(25(32)33)22(29)18(19(15)26(34)35)11-7-14(21(28)16(8-11)24(30)31)20(27)13-6-5-10-3-1-2-4-12(10)13/h1-4,7-9,13,28-29H,5-6H2
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n/an/a 200n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Reversible inhibition of human Pin1


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50184830
PNG
(Ac-Lys(N-epsilon-biotinoyl)-Ala-Ala-Bth-Thr(PO3H2)...)
Show SMILES C[C@H](OP(O)(O)=O)[C@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(C)=O)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C63H86N13O16PS2/c1-34(68-58(83)44(69-37(4)77)18-11-13-27-66-52(79)22-10-9-21-50-54-47(33-95-50)73-63(88)75-54)56(81)67-35(2)57(82)71-46(31-41-32-94-49-20-8-7-17-42(41)49)60(85)74-53(36(3)92-93(89,90)91)62(87)76-28-14-12-19-48(76)61(86)72-45(59(84)70-43(55(65)80)25-26-51(64)78)30-38-23-24-39-15-5-6-16-40(39)29-38/h5-8,15-17,20,23-24,29,32,34-36,43-48,50,53-54H,9-14,18-19,21-22,25-28,30-31,33H2,1-4H3,(H2,64,78)(H2,65,80)(H,66,79)(H,67,81)(H,68,83)(H,69,77)(H,70,84)(H,71,82)(H,72,86)(H,74,85)(H2,73,75,88)(H2,89,90,91)/t34-,35-,36-,43-,44-,45-,46-,47-,48-,50-,53-,54-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Max Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 PPIase Activity by protease free PPIase assay


J Med Chem 49: 2147-50 (2006)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305680
PNG
((R)-methyl 3-(1H-benzo[d]imidazol-2-yl)-2-(1-methy...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(nn1C)-c1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-27-19(12-17(26-27)14-8-4-3-5-9-14)21(28)25-18(22(29)30-2)13-20-23-15-10-6-7-11-16(15)24-20/h3-12,18H,13H2,1-2H3,(H,23,24)(H,25,28)/t18-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305677
PNG
((R)-methyl 3-(1H-benzo[d]imidazol-2-yl)-2-(2-methy...)
Show SMILES COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(oc1C)-c1ccc(C)cc1
Show InChI InChI=1S/C24H23N3O4/c1-14-8-10-16(11-9-14)21-12-17(15(2)31-21)23(28)27-20(24(29)30-3)13-22-25-18-6-4-5-7-19(18)26-22/h4-12,20H,13H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329853
PNG
(2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic a...)
Show SMILES OC(=O)c1nc([nH]c1C(O)=O)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O4/c12-6-3-1-2-5(4-6)9-13-7(10(15)16)8(14-9)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)
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n/an/a 320n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50345548
PNG
(CHEMBL1784538 | [13C,15N-Y,P,V]cyclic CRYPEVEIC | ...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(O)=O)C(C)C
Show InChI InChI=1S/C47H72N12O15S2/c1-5-24(4)37-44(71)56-32(46(73)74)22-76-75-21-27(48)38(65)52-28(8-6-18-51-47(49)50)39(66)55-31(20-25-10-12-26(60)13-11-25)45(72)59-19-7-9-33(59)42(69)53-29(14-16-34(61)62)40(67)57-36(23(2)3)43(70)54-30(41(68)58-37)15-17-35(63)64/h10-13,23-24,27-33,36-37,60H,5-9,14-22,48H2,1-4H3,(H,52,65)(H,53,69)(H,54,70)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,61,62)(H,63,64)(H,73,74)(H4,49,50,51)/t24-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Pin1 (unknown origin) using Suc-AEPF-pNA and WFYpSPR-pNA as substrate after 5 mins


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329873
PNG
(4-((2-amino-2-oxoethyl)(benzo[d]thiazol-2-ylmethyl...)
Show SMILES NC(=O)CN(Cc1nc2ccccc2s1)C(=O)c1[nH]c(nc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H17N5O4S/c22-15(27)10-26(11-16-23-13-8-4-5-9-14(13)31-16)20(28)17-18(21(29)30)25-19(24-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,22,27)(H,24,25)(H,29,30)
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n/an/a 520n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50039742
PNG
(CHEMBL3357852)
Show SMILES CC(C)=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C\C(=C/C(O)=O)C(=O)C(C)(C)[C@@H]1CC3)C(=O)OCc1ccccc1
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437710
PNG
(CHEMBL2409077)
Show SMILES CCCCCc1ccc(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1S/C45H49N3O7/c1-2-3-4-7-30-10-12-31(13-11-30)19-25-42(51)46-39(27-32-15-21-37(49)22-16-32)43(52)47-40(28-33-17-23-38(50)24-18-33)44(53)48-41(45(54)55)29-34-14-20-35-8-5-6-9-36(35)26-34/h5-6,8-18,20-24,26,39-41,49-50H,2-4,7,19,25,27-29H2,1H3,(H,46,51)(H,47,52)(H,48,53)(H,54,55)/t39-,40+,41+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of human Pin1


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM34005
PNG
(pipecolate deriv., 12b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C35H45N2O7P/c38-34(44-32(22-12-20-28-14-4-1-5-15-28)23-13-21-29-16-6-2-7-17-29)33-24-10-11-25-37(33)35(39)36-31(27-43-45(40,41)42)26-30-18-8-3-9-19-30/h1-9,14-19,31-33H,10-13,20-27H2,(H,36,39)(H2,40,41,42)/t31-,33+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50039709
PNG
(CHEMBL3357850)
Show SMILES CN(C)C(=O)CC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)OCc1ccccc1
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329854
PNG
(4-(benzyl(phenethyl)carbamoyl)-2-phenyl-1H-imidazo...)
Show SMILES OC(=O)c1nc([nH]c1C(=O)N(CCc1ccccc1)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H23N3O3/c30-25(22-23(26(31)32)28-24(27-22)21-14-8-3-9-15-21)29(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-15H,16-18H2,(H,27,28)(H,31,32)
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n/an/a 830n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305673
PNG
((R)-2-(benzo[b]thiophene-2-carboxamido)-3-(1H-benz...)
Show SMILES OC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
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n/an/a 830n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437709
PNG
(CHEMBL2409074)
Show SMILES OC(=O)C[C@@H](C\C=C\c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H20FNO3/c24-20-9-3-5-16(13-20)6-4-10-21(15-22(26)27)25-23(28)19-12-11-17-7-1-2-8-18(17)14-19/h1-9,11-14,21H,10,15H2,(H,25,28)(H,26,27)/b6-4+/t21-/m1/s1
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n/an/a 890n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of human Pin1


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437701
PNG
(CHEMBL2409067)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO[P+](O)(O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C28H43N10O12P/c1-15(32-17(3)39)23(40)33-16(2)24(41)36-21(14-50-51(47,48)49)27(44)37-13-5-7-22(37)26(43)35-20(6-4-12-31-28(29)30)25(42)34-18-8-10-19(11-9-18)38(45)46/h8-11,15-16,20-22H,4-7,12-14H2,1-3H3,(H,32,39)(H,33,40)(H,34,42)(H,35,43)(H,36,41)(H4,29,30,31)(H2,47,48,49)/t15-,16-,20-,21+,22-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Reversible inhibition of human Pin1


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329855
PNG
(2-(3-chlorophenyl)-4-(dibenzylcarbamoyl)-1H-imidaz...)
Show SMILES OC(=O)c1nc([nH]c1C(=O)N(Cc1ccccc1)Cc1ccccc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C25H20ClN3O3/c26-20-13-7-12-19(14-20)23-27-21(22(28-23)25(31)32)24(30)29(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,27,28)(H,31,32)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329852
PNG
(2-phenyl-1H-imidazole-4,5-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1nc([nH]c1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50039706
PNG
(CHEMBL3352871)
Show SMILES C[C@@]12CC(=O)C3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2[C@H](CCC(O)=O)C(=O)OCc1ccccc1
Show InChI InChI=1/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-/s2
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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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437702
PNG
(CHEMBL2409069)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COP(O)(O)=O)\C=C1\CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C35H49N8O9P/c1-22(44)40-29(18-23-10-4-2-5-11-23)34(48)43-30(19-24-12-6-3-7-13-24)33(47)41-26(21-52-53(49,50)51)20-25-14-8-15-27(25)32(46)42-28(31(36)45)16-9-17-39-35(37)38/h2-7,10-13,20,26-30H,8-9,14-19,21H2,1H3,(H2,36,45)(H,40,44)(H,41,47)(H,42,46)(H,43,48)(H4,37,38,39)(H2,49,50,51)/b25-20-/t26-,27-,28+,29+,30+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-pNA as substrate


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437711
PNG
(CHEMBL2409076)
Show SMILES CCOC(=O)Cn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CC(=O)OCC)c3=O
Show InChI InChI=1S/C22H18N2O8/c1-3-31-15(25)9-23-19(27)11-5-7-13-18-14(8-6-12(17(11)18)20(23)28)22(30)24(21(13)29)10-16(26)32-4-2/h5-8H,3-4,9-10H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-MCA as substrate after 120 secs by fluorescence microtiter plate reader analysis


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329874
PNG
(4-(benzyl(methyl)carbamoyl)-2-(3-chlorophenyl)-1H-...)
Show SMILES CN(Cc1ccccc1)C(=O)c1[nH]c(nc1C(O)=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H16ClN3O3/c1-23(11-12-6-3-2-4-7-12)18(24)15-16(19(25)26)22-17(21-15)13-8-5-9-14(20)10-13/h2-10H,11H2,1H3,(H,21,22)(H,25,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50039842
PNG
(CHEMBL3357857)
Show SMILES C[C@@]12CCC3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2[C@H](CCc1nnn[nH]1)C(=O)OCc1ccccc1
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305681
PNG
((R)-2-(5-(4-methoxyphenyl)-2-methylfuran-3-carboxa...)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(O)=O)c(C)o1
Show InChI InChI=1S/C26H23NO5/c1-16-22(15-24(32-16)19-9-11-21(31-2)12-10-19)25(28)27-23(26(29)30)14-17-7-8-18-5-3-4-6-20(18)13-17/h3-13,15,23H,14H2,1-2H3,(H,27,28)(H,29,30)/t23-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50133475
PNG
(CHEMBL3633031)
Show SMILES OC(=O)[C@@H](CC(=O)N1CCCCCCC1)NC(=O)c1csc(n1)-c1ccccc1
Show InChI InChI=1/C21H25N3O4S/c25-18(24-11-7-2-1-3-8-12-24)13-16(21(27)28)22-19(26)17-14-29-20(23-17)15-9-5-4-6-10-15/h4-6,9-10,14,16H,1-3,7-8,11-13H2,(H,22,26)(H,27,28)/t16-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured afte...


Bioorg Med Chem Lett 25: 5619-24 (2015)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50039668
PNG
(CHEMBL3357846)
Show SMILES C[C@@]12CCC3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2[C@H](CCC(O)=O)C(=O)OCc1ccccc1
Show InChI InChI=1/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+/s2
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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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305682
PNG
((2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylam...)
Show SMILES Cn1nc(cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437704
PNG
(CHEMBL2409078)
Show SMILES S=C(SC(=S)N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C12H20N2S3/c15-11(13-7-3-1-4-8-13)17-12(16)14-9-5-2-6-10-14/h1-10H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329870
PNG
(4-(dibenzylcarbamoyl)-2-phenyl-1H-imidazole-5-carb...)
Show SMILES OC(=O)c1nc([nH]c1C(=O)N(Cc1ccccc1)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H21N3O3/c29-24(21-22(25(30)31)27-23(26-21)20-14-8-3-9-15-20)28(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,26,27)(H,30,31)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437708
PNG
(CHEMBL2409073)
Show SMILES Fc1cccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)c2nnn[nH]2)c1
Show InChI InChI=1S/C20H16FN5O/c21-17-7-3-4-13(10-17)11-18(19-23-25-26-24-19)22-20(27)16-9-8-14-5-1-2-6-15(14)12-16/h1-10,12,18H,11H2,(H,22,27)(H,23,24,25,26)/t18-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of human Pin1


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50329872
PNG
(4-((2-amino-2-oxoethyl)(methyl)carbamoyl)-2-phenyl...)
Show SMILES CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C14H14N4O4/c1-18(7-9(15)19)13(20)10-11(14(21)22)17-12(16-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,15,19)(H,16,17)(H,21,22)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50133487
PNG
(CHEMBL3633019)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1ccc2ccccc2c1)C(O)=O)-c1ccccc1
Show InChI InChI=1/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured afte...


Bioorg Med Chem Lett 25: 5619-24 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50133481
PNG
(CHEMBL3633025)
Show SMILES OC(=O)[C@@H](CC(=O)NC1CCCCCC1)NC(=O)c1csc(n1)-c1ccccc1
Show InChI InChI=1/C21H25N3O4S/c25-18(22-15-10-6-1-2-7-11-15)12-16(21(27)28)23-19(26)17-13-29-20(24-17)14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,1-2,6-7,10-12H2,(H,22,25)(H,23,26)(H,27,28)/t16-/s2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured afte...


Bioorg Med Chem Lett 25: 5619-24 (2015)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50133484
PNG
(CHEMBL3633022)
Show SMILES OC(=O)[C@@H](CCC(=O)N1CCOCC1)NC(=O)c1csc(n1)-c1ccccc1
Show InChI InChI=1/C19H21N3O5S/c23-16(22-8-10-27-11-9-22)7-6-14(19(25)26)20-17(24)15-12-28-18(21-15)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,20,24)(H,25,26)/t14-/s2
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n/an/a 5.40E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of Pin-1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition measured afte...


Bioorg Med Chem Lett 25: 5619-24 (2015)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437706
PNG
(CHEMBL2409071)
Show SMILES COc1ccc(F)cc1C(=O)[C@]1(C)CCc2ccccc12
Show InChI InChI=1S/C18H17FO2/c1-18(10-9-12-5-3-4-6-15(12)18)17(20)14-11-13(19)7-8-16(14)21-2/h3-8,11H,9-10H2,1-2H3/t18-/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50381006
PNG
(CHEMBL2017121)
Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccc(cc3s2)[N+]([O-])=O)cc1C(=O)c1ccccc1
Show InChI InChI=1S/C24H15N3O7S/c28-21(13-4-2-1-3-5-13)17-11-15(7-9-18(17)26-23(30)24(31)32)25-22(29)20-10-14-6-8-16(27(33)34)12-19(14)35-20/h1-12H,(H,25,29)(H,26,30)(H,31,32)
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n/an/a 5.99E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...


Bioorg Med Chem 20: 2992-9 (2012)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50437707
PNG
(CHEMBL2409072)
Show SMILES OP(O)(=O)OC[C@@H](CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C33H37N4O7P/c38-32(34-16-15-22-18-35-30-13-6-5-8-24(22)30)31-14-7-17-37(31)19-23(20-44-45(40,41)42)36-33(39)43-21-29-27-11-3-1-9-25(27)26-10-2-4-12-28(26)29/h1-6,8-13,18,23,29,31,35H,7,14-17,19-21H2,(H,34,38)(H,36,39)(H2,40,41,42)/t23-,31+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Inhibition of Pin1 (unknown origin)


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50247868
PNG
(2-(3-Chloro-4-fluorophenyl)isothiazol-3(2H)-one | ...)
Show SMILES Fc1ccc(cc1Cl)-n1sccc1=O
Show InChI InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H
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n/an/a 6.10E+3n/an/an/an/an/an/a



Horizon Discovery

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Pin1 (unknown origin) by SPR spectroscopic analysis


Bioorg Med Chem Lett 23: 4283-91 (2013)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305671
PNG
((R)-2-(3-(1H-indol-2-yl)propanamido)-3-(1H-benzo[d...)
Show SMILES OC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)CCc1cc2ccccc2[nH]1
Show InChI InChI=1S/C21H20N4O3/c26-20(10-9-14-11-13-5-1-2-6-15(13)22-14)25-18(21(27)28)12-19-23-16-7-3-4-8-17(16)24-19/h1-8,11,18,22H,9-10,12H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50381002
PNG
(CHEMBL2017122)
Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1C(=O)c1ccccc1
Show InChI InChI=1S/C24H17N3O5/c28-21(14-6-2-1-3-7-14)17-13-16(10-11-19(17)27-23(30)24(31)32)25-22(29)20-12-15-8-4-5-9-18(15)26-20/h1-13,26H,(H,25,29)(H,27,30)(H,31,32)
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n/an/a 6.31E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectr...


Bioorg Med Chem 20: 2992-9 (2012)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50305674
PNG
((R)-3-(1H-benzo[d]imidazol-2-yl)-2-(2-methylfuran-...)
Show SMILES Cc1occc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(O)=O
Show InChI InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of 8His-tagged Pin1 PPIase domain (45-163)


Bioorg Med Chem Lett 20: 586-90 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens)
BDBM50184829
PNG
(Ac-Lys(N-epsilon-biotinoyl)-Ala-Ala-Cha-Thr(PO3H2)...)
Show SMILES C[C@H](OP(O)(O)=O)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C59H90N13O16PS/c1-32(64-55(80)42(65-36(5)73)20-14-15-27-62-48(75)22-13-12-21-46-50-45(31-90-46)69-59(84)71-50)52(77)63-33(2)53(78)67-43(29-37-16-8-7-9-17-37)57(82)70-49(35(4)88-89(85,86)87)58(83)72(6)34(3)54(79)68-44(56(81)66-41(51(61)76)25-26-47(60)74)30-38-23-24-39-18-10-11-19-40(39)28-38/h10-11,18-19,23-24,28,32-35,37,41-46,49-50H,7-9,12-17,20-22,25-27,29-31H2,1-6H3,(H2,60,74)(H2,61,76)(H,62,75)(H,63,77)(H,64,80)(H,65,73)(H,66,81)(H,67,78)(H,68,79)(H,70,82)(H2,69,71,84)(H2,85,86,87)/t32-,33-,34-,35-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Max Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of human Pin1 PPIase Activity by protease free PPIase assay


J Med Chem 49: 2147-50 (2006)

More data for this
Ligand-Target Pair
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