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Compile Data Set for Download or QSAR

Found 479 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A'   
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 A


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


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



East China Univesity of Science and Technology



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


J Comb Chem 8: 326-37


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


(Homo sapiens (Human))
BDBM50339127
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity


Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285708
PNG
(US10077289, Compound 16 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(OC)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H118N12O13/c1-26-49-64(88)74(18)46(17)63(87)75(19)51(33-38(4)5)60(84)73-54(41(10)11)67(91)76(20)50(32-37(2)3)59(83)70-44(15)58(82)71-45(16)62(86)77(21)52(34-39(6)7)65(89)78(22)53(35-40(8)9)66(90)79(23)55(42(12)13)68(92)80(24)56(61(85)72-49)57(81)43(14)28-27-29-47-30-31-48(93-25)36-69-47/h30-31,36-46,49-57,81H,26-29,32-35H2,1-25H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t43-,44?,45?,46-,49?,50?,51+,52?,53?,54?,55?,56-,57-/m1/s1
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0.720n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285706
PNG
(US10077289, Compound 14 | [(2S,3R,4R)-7-(5-Fluoro-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(F)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H115FN12O12/c1-25-48-63(88)74(18)45(17)62(87)75(19)50(32-37(4)5)59(84)73-53(40(10)11)66(91)76(20)49(31-36(2)3)58(83)70-43(15)57(82)71-44(16)61(86)77(21)51(33-38(6)7)64(89)78(22)52(34-39(8)9)65(90)79(23)54(41(12)13)67(92)80(24)55(60(85)72-48)56(81)42(14)27-26-28-47-30-29-46(68)35-69-47/h29-30,35-45,48-56,81H,25-28,31-34H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t42-,43?,44?,45-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50323721
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@H](SCCN(C)C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8)61(87)76(24)51(41(11)12)63(89)77(52)25/h27,29,37-53,65,79,91H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,65+/m1/s1
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1.84n/an/an/an/an/an/an/an/a



Scynexis, Inc.

Curated by ChEMBL


Assay Description
Inhibition of calcineurin phosphatase activity of CyPA


Antimicrob Agents Chemother 54: 660-72 (2010)


Article DOI: 10.1128/AAC.00660-09
BindingDB Entry DOI: 10.7270/Q2V40VDG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285715
PNG
(US10077289, Compound 23 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnn2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)72(18)45(17)61(86)73(19)49(33-37(4)5)58(83)71-52(40(10)11)65(90)74(20)48(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)75(21)50(34-38(6)7)63(88)76(22)51(35-39(8)9)64(89)77(23)53(41(12)13)66(91)78(24)54(59(84)70-47)55(80)42(14)28-27-29-46-30-31-67-79(46)25/h30-31,36-45,47-55,80H,26-29,32-35H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50339126
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-sec-buty...)
Show SMILES CC[C@H](C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
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2.11n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity


Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285710
PNG
(US10077289, Compound 18 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cnccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H115N13O12/c1-25-47-62(87)73(18)45(17)61(86)74(19)49(32-37(4)5)58(83)72-52(40(10)11)65(90)75(20)48(31-36(2)3)57(82)69-43(15)56(81)70-44(16)60(85)76(21)50(33-38(6)7)63(88)77(22)51(34-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)71-47)55(80)42(14)27-26-28-46-35-67-29-30-68-46/h29-30,35-45,47-55,80H,25-28,31-34H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285701
PNG
(US10077289, Compound 9 | [(2S,3R,4R)-1-(1H-Benzimi...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
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2.30n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285707
PNG
(US10077289, Compound 15 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(34-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(33-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(35-39(6)7)64(88)77(22)52(36-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)27-26-28-47-29-31-68-32-30-47/h29-32,37-46,48-56,80H,25-28,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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2.64n/an/an/an/an/an/an/an/a



Scynexis, Inc.

Curated by ChEMBL


Assay Description
Inhibition of calcineurin phosphatase activity of CyPA


Antimicrob Agents Chemother 54: 660-72 (2010)


Article DOI: 10.1128/AAC.00660-09
BindingDB Entry DOI: 10.7270/Q2V40VDG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285726
PNG
(US10077289, Compound 34 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H116N12O13/c1-24-47-62(87)77(21)52(36-80)65(90)73(17)49(33-38(4)5)59(84)72-53(41(10)11)66(91)74(18)48(32-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)75(19)50(34-39(6)7)63(88)76(20)51(35-40(8)9)64(89)78(22)54(42(12)13)67(92)79(23)55(60(85)71-47)56(81)43(14)28-27-30-46-29-25-26-31-68-46/h25-26,29,31,37-45,47-56,80-81H,24,27-28,30,32-36H2,1-23H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44?,45?,47?,48?,49+,50?,51?,52-,53?,54?,55-,56-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285725
PNG
(US10077289, Compound 33 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COC)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H118N12O13/c1-25-48-63(87)78(21)53(37-93-24)66(90)74(17)50(34-39(4)5)60(84)73-54(42(10)11)67(91)75(18)49(33-38(2)3)59(83)70-45(15)58(82)71-46(16)62(86)76(19)51(35-40(6)7)64(88)77(20)52(36-41(8)9)65(89)79(22)55(43(12)13)68(92)80(23)56(61(85)72-48)57(81)44(14)27-26-28-47-29-31-69-32-30-47/h29-32,38-46,48-57,81H,25-28,33-37H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45?,46?,48?,49?,50+,51?,52?,53-,54?,55?,56-,57-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285713
PNG
(US10077289, Compound 21 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cccnn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H115N13O12/c1-25-47-62(87)73(18)45(17)61(86)74(19)49(33-37(4)5)58(83)71-52(40(10)11)65(90)75(20)48(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(21)50(34-38(6)7)63(88)77(22)51(35-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)70-47)55(80)42(14)28-26-29-46-30-27-31-67-72-46/h27,30-31,36-45,47-55,80H,25-26,28-29,32-35H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285714
PNG
(US10077289, Compound 22 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ncccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H115N13O12/c1-25-46-62(87)73(18)45(17)61(86)74(19)48(33-37(4)5)58(83)72-52(40(10)11)65(90)75(20)47(32-36(2)3)57(82)69-43(15)56(81)70-44(16)60(85)76(21)49(34-38(6)7)63(88)77(22)50(35-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)71-46)55(80)42(14)28-26-29-51-67-30-27-31-68-51/h27,30-31,36-50,52-55,80H,25-26,28-29,32-35H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t42-,43?,44?,45-,46?,47?,48+,49?,50?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285705
PNG
(US10077289, Compound 13 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2csc(C)n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H116N12O12S/c1-26-47-62(86)72(19)44(17)61(85)73(20)49(31-36(4)5)58(82)71-52(39(10)11)65(89)74(21)48(30-35(2)3)57(81)67-42(15)56(80)68-43(16)60(84)75(22)50(32-37(6)7)63(87)76(23)51(33-38(8)9)64(88)77(24)53(40(12)13)66(90)78(25)54(59(83)70-47)55(79)41(14)28-27-29-46-34-91-45(18)69-46/h34-44,47-55,79H,26-33H2,1-25H3,(H,67,81)(H,68,80)(H,70,83)(H,71,82)/t41-,42?,43?,44-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285716
PNG
(US10077289, Compound 24 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ncco2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C65H114N12O13/c1-25-45-61(85)71(18)44(17)60(84)72(19)47(32-36(4)5)57(81)70-51(39(10)11)64(88)73(20)46(31-35(2)3)56(80)67-42(15)55(79)68-43(16)59(83)74(21)48(33-37(6)7)62(86)75(22)49(34-38(8)9)63(87)76(23)52(40(12)13)65(89)77(24)53(58(82)69-45)54(78)41(14)27-26-28-50-66-29-30-90-50/h29-30,35-49,51-54,78H,25-28,31-34H2,1-24H3,(H,67,80)(H,68,79)(H,69,82)(H,70,81)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,51?,52?,53-,54-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285704
PNG
(US10077289, Compound 12 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(34-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(33-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(35-39(6)7)64(88)77(22)52(36-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)29-28-31-47-30-26-27-32-68-47/h26-27,30,32,37-46,48-56,80H,25,28-29,31,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285717
PNG
(US10077289, Compound 25 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccn(C)n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(33-37(4)5)58(83)70-52(40(10)11)65(90)75(21)48(32-36(2)3)57(82)67-43(15)56(81)68-44(16)60(85)76(22)50(34-38(6)7)63(88)77(23)51(35-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)69-47)55(80)42(14)28-27-29-46-30-31-72(18)71-46/h30-31,36-45,47-55,80H,26-29,32-35H2,1-25H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285720
PNG
(US10077289, Compound 28 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H118N12O12/c1-25-49-64(88)74(18)47(17)63(87)75(19)51(35-39(4)5)60(84)73-54(42(10)11)67(91)76(20)50(34-38(2)3)59(83)70-45(15)58(82)71-46(16)62(86)77(21)52(36-40(6)7)65(89)78(22)53(37-41(8)9)66(90)79(23)55(43(12)13)68(92)80(24)56(61(85)72-49)57(81)44(14)30-26-27-31-48-32-28-29-33-69-48/h28-29,32-33,38-47,49-57,81H,25-27,30-31,34-37H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45?,46?,47-,49?,50?,51+,52?,53?,54?,55?,56-,57-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285709
PNG
(US10077289, Compound 17 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnc(C)c2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H118N12O12/c1-26-49-64(88)74(19)47(18)63(87)75(20)51(33-38(4)5)60(84)73-54(41(10)11)67(91)76(21)50(32-37(2)3)59(83)70-45(16)58(82)71-46(17)62(86)77(22)52(34-39(6)7)65(89)78(23)53(35-40(8)9)66(90)79(24)55(42(12)13)68(92)80(25)56(61(85)72-49)57(81)43(14)28-27-29-48-30-31-69-44(15)36-48/h30-31,36-43,45-47,49-57,81H,26-29,32-35H2,1-25H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t43-,45?,46?,47-,49?,50?,51+,52?,53?,54?,55?,56-,57-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285697
PNG
(US10077289, Compound 5 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2Cc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H116N14O12/c1-25-49-65(91)76(18)47(17)64(90)77(19)51(33-39(4)5)61(87)75-55(42(10)11)68(94)78(20)50(32-38(2)3)60(86)72-45(15)59(85)73-46(16)63(89)79(21)52(34-40(6)7)66(92)80(22)53(35-41(8)9)67(93)81(23)56(43(12)13)69(95)82(24)57(62(88)74-49)58(84)44(14)36-54-71-30-31-83(54)37-48-28-26-27-29-70-48/h26-31,38-47,49-53,55-58,84H,25,32-37H2,1-24H3,(H,72,86)(H,73,85)(H,74,88)(H,75,87)/t44-,45?,46?,47-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285727
PNG
(US10077289, Compound 35 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SC)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H116N12O12S/c1-25-47-61(86)79(23)67(92-24)66(91)74(18)49(34-38(4)5)58(83)72-52(41(10)11)64(89)73(17)48(33-37(2)3)57(82)69-44(15)56(81)70-45(16)60(85)75(19)50(35-39(6)7)62(87)76(20)51(36-40(8)9)63(88)77(21)53(42(12)13)65(90)78(22)54(59(84)71-47)55(80)43(14)29-28-31-46-30-26-27-32-68-46/h26-27,30,32,37-45,47-55,67,80H,25,28-29,31,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,47?,48?,49+,50?,51?,52?,53?,54-,55-,67-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285693
PNG
(US10077289, Compound 2 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN2CCOCC2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H122N14O13/c1-25-49-65(91)75(18)48(17)64(90)76(19)51(35-40(4)5)61(87)74-55(43(10)11)68(94)77(20)50(34-39(2)3)60(86)71-46(15)59(85)72-47(16)63(89)78(21)52(36-41(6)7)66(92)79(22)53(37-42(8)9)67(93)80(23)56(44(12)13)69(95)81(24)57(62(88)73-49)58(84)45(14)38-54-70-26-27-83(54)29-28-82-30-32-96-33-31-82/h26-27,39-53,55-58,84H,25,28-38H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/t45-,46?,47?,48-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285695
PNG
(US10077289, Compound 4 | [(2S,3R,4R)-5-(1-(N,N-Dim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H120N14O12/c1-27-47-63(89)74(20)46(17)62(88)75(21)49(33-38(4)5)59(85)72-53(41(10)11)66(92)76(22)48(32-37(2)3)58(84)69-44(15)57(83)70-45(16)61(87)77(23)50(34-39(6)7)64(90)78(24)51(35-40(8)9)65(91)79(25)54(42(12)13)67(93)80(26)55(60(86)71-47)56(82)43(14)36-52-68-28-29-81(52)31-30-73(18)19/h28-29,37-51,53-56,82H,27,30-36H2,1-26H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/t43-,44?,45?,46-,47?,48?,49+,50?,51?,53?,54?,55-,56-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285698
PNG
(US10077289, Compound 6 | [(2S,3R,4R)-3-Hydroxy-5-(...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCCO)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H117N13O13/c1-25-46-62(88)72(18)45(17)61(87)73(19)48(32-37(4)5)58(84)71-52(40(10)11)65(91)74(20)47(31-36(2)3)57(83)68-43(15)56(82)69-44(16)60(86)75(21)49(33-38(6)7)63(89)76(22)50(34-39(8)9)64(90)77(23)53(41(12)13)66(92)78(24)54(59(85)70-46)55(81)42(14)35-51-67-27-29-79(51)28-26-30-80/h27,29,36-50,52-55,80-81H,25-26,28,30-35H2,1-24H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/t42-,43?,44?,45-,46?,47?,48+,49?,50?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285711
PNG
(US10077289, Compound 19 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cn3CCCCc3n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H121N13O12/c1-25-49-65(90)75(18)47(17)64(89)76(19)51(34-39(4)5)61(86)74-55(42(10)11)68(93)77(20)50(33-38(2)3)60(85)70-45(15)59(84)71-46(16)63(88)78(21)52(35-40(6)7)66(91)79(22)53(36-41(8)9)67(92)80(23)56(43(12)13)69(94)81(24)57(62(87)73-49)58(83)44(14)29-28-30-48-37-82-32-27-26-31-54(82)72-48/h37-47,49-53,55-58,83H,25-36H2,1-24H3,(H,70,85)(H,71,84)(H,73,87)(H,74,86)/t44-,45?,46?,47-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285699
PNG
(US10077289, Compound 7 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCc2cccnc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H118N14O12/c1-25-50-66(92)77(18)48(17)65(91)78(19)52(34-40(4)5)62(88)76-56(43(10)11)69(95)79(20)51(33-39(2)3)61(87)73-46(15)60(86)74-47(16)64(90)80(21)53(35-41(6)7)67(93)81(22)54(36-42(8)9)68(94)82(23)57(44(12)13)70(96)83(24)58(63(89)75-50)59(85)45(14)37-55-72-30-32-84(55)31-28-49-27-26-29-71-38-49/h26-27,29-30,32,38-48,50-54,56-59,85H,25,28,31,33-37H2,1-24H3,(H,73,87)(H,74,86)(H,75,89)(H,76,88)/t45-,46?,47?,48-,50?,51?,52+,53?,54?,56?,57?,58-,59-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285703
PNG
(US10077289, Compound 11 | [(2S,3R,4S)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cccnc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(33-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(32-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(34-39(6)7)64(88)77(22)52(35-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)28-26-29-47-30-27-31-68-36-47/h27,30-31,36-46,48-56,80H,25-26,28-29,32-35H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285729
PNG
(US10077289, Compound 37 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H116N12O13/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(33-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(32-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(34-39(6)7)64(88)77(22)52(35-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)28-31-92-36-47-26-29-68-30-27-47/h26-27,29-30,37-46,48-56,80H,25,28,31-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285712
PNG
(US10077289, Compound 20 | [(2S,3R,4R)-3-Hydroxy-7-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cn(C)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(31-37(4)5)58(83)71-52(40(10)11)65(90)75(21)48(30-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)50(32-38(6)7)63(88)77(23)51(33-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-47)55(80)42(14)28-27-29-46-34-72(18)35-67-46/h34-45,47-55,80H,26-33H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285719
PNG
(US10077289, Compound 27 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cnn(C)c2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(31-37(4)5)58(83)71-52(40(10)11)65(90)75(21)48(30-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)50(32-38(6)7)63(88)77(23)51(33-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-47)55(80)42(14)28-27-29-46-34-67-72(18)35-46/h34-45,47-55,80H,26-33H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285702
PNG
(US10077289, Compound 10 | [(2S,3R,4R)-1-(1H-Benzim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
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7.10n/an/an/an/an/an/an/an/a



Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM285700
PNG
(US10077289, Compound 8 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCC(F)(F)F)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H114F3N13O12/c1-25-45-61(90)75(18)44(17)60(89)76(19)47(31-36(4)5)57(86)74-51(39(10)11)64(93)77(20)46(30-35(2)3)56(85)71-42(15)55(84)72-43(16)59(88)78(21)48(32-37(6)7)62(91)79(22)49(33-38(8)9)63(92)80(23)52(40(12)13)65(94)81(24)53(58(87)73-45)54(83)41(14)34-50-70-27-29-82(50)28-26-66(67,68)69/h27,29,35-49,51-54,83H,25-26,28,30-34H2,1-24H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,51?,52?,53-,54-/m1/s1
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Allergan, Inc.

US Patent


Assay Description
The protease-free PPIase assay measures the rate of cis to trans conversion of a peptide substrate catalyzed by the enzyme cyclophilin A. Addition of...


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
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