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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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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...


Citation and Details
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


Citation and Details
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)


Citation and Details
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)


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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...


Citation and Details
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...


Citation and Details
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


Citation and Details
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...


Citation and Details
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)


Citation and Details
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


Citation and Details
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...


Citation and Details
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)


Citation and Details
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


Citation and Details
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)


Citation and Details
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...


Citation and Details
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)


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
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