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Compile Data Set for Download or QSAR

Found 321 hits Enz. Inhib. hit(s) with Target = 'Cyclophilin A' AND taxid = 9606   
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
Cyclophilin 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


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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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9.79n/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


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50150950
PNG
(30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18...)
Show SMILES CC[C@@H]1NC(=O)[C@H](C(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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10n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cyclophilin A rotamase


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440293
PNG
(CHEMBL2424822)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(cc3[nH]2)C(O)=O)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/C67H111N13O14/c1-24-44-62(88)74(17)33-52(81)75(18)47(27-34(2)3)59(85)73-53(38(10)11)65(91)76(19)48(28-35(4)5)58(84)68-41(15)57(83)69-42(16)61(87)77(20)49(29-36(6)7)63(89)78(21)50(30-37(8)9)64(90)79(22)54(39(12)13)66(92)80(23)55(60(86)72-44)56(82)40(14)31-51-70-45-26-25-43(67(93)94)32-46(45)71-51/h25-26,32,34-42,44,47-50,53-56,82H,24,27-31,33H2,1-23H3,(H,68,84)(H,69,83)(H,70,71)(H,72,86)(H,73,85)(H,93,94)/t40-,41+,42-,44+,47+,48+,49+,50+,53+,54+,55+,56-/m1/s1
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11n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440297
PNG
(CHEMBL2424817)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(cc3[nH]2)C(=O)OC)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/C68H113N13O14/c1-25-45-63(89)75(17)34-53(82)76(18)48(28-35(2)3)60(86)74-54(39(10)11)66(92)77(19)49(29-36(4)5)59(85)69-42(15)58(84)70-43(16)62(88)78(20)50(30-37(6)7)64(90)79(21)51(31-38(8)9)65(91)80(22)55(40(12)13)67(93)81(23)56(61(87)73-45)57(83)41(14)32-52-71-46-27-26-44(68(94)95-24)33-47(46)72-52/h26-27,33,35-43,45,48-51,54-57,83H,25,28-32,34H2,1-24H3,(H,69,85)(H,70,84)(H,71,72)(H,73,87)(H,74,86)/t41-,42+,43-,45+,48+,49+,50+,51+,54+,55+,56+,57-/m1/s1
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12n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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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12n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440299
PNG
(CHEMBL2424823)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C)cc3[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
Show InChI InChI=1S/C67H113N13O12/c1-25-45-63(88)74(18)34-53(81)75(19)48(28-35(2)3)60(85)73-54(39(10)11)66(91)76(20)49(29-36(4)5)59(84)68-43(16)58(83)69-44(17)62(87)77(21)50(30-37(6)7)64(89)78(22)51(31-38(8)9)65(90)79(23)55(40(12)13)67(92)80(24)56(61(86)72-45)57(82)42(15)33-52-70-46-27-26-41(14)32-47(46)71-52/h26-27,32,35-40,42-45,48-51,54-57,82H,25,28-31,33-34H2,1-24H3,(H,68,84)(H,69,83)(H,70,71)(H,72,86)(H,73,85)/t42-,43+,44-,45+,48+,49+,50+,51+,54+,55+,56+,57-/m1/s1
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12n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50150948
PNG
(12-Ethyl-3-(1-hydroxy-ethyl)-15-(1-hydroxy-2-methy...)
Show SMILES CC[C@@H]1NC(=O)[C@H](C(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@](C)(NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)O
Show InChI InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(76)50-55(80)65-43(26-2)57(82)67(18)33-48(75)68(19)45(30-35(5)6)54(79)66-62(17,42(16)74)61(86)71(22)44(29-34(3)4)53(78)63-40(14)52(77)64-41(15)56(81)69(20)46(31-36(7)8)58(83)70(21)47(32-37(9)10)59(84)72(23)49(38(11)12)60(85)73(50)24/h25,27,34-47,49-51,74,76H,26,28-33H2,1-24H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b27-25+/t39-,40+,41-,42?,43+,44+,45-,46-,47+,49+,50+,51?,62-/m1/s1
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18n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cyclophilin A rotamase


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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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20n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cyclophilin A rotamase


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440300
PNG
(CHEMBL2424821)
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
Show InChI InChI=1S/C66H111N13O12/c1-24-44-62(87)73(17)34-52(80)74(18)47(29-35(2)3)59(84)72-53(39(10)11)65(90)75(19)48(30-36(4)5)58(83)67-42(15)57(82)68-43(16)61(86)76(20)49(31-37(6)7)63(88)77(21)50(32-38(8)9)64(89)78(22)54(40(12)13)66(91)79(23)55(60(85)71-44)56(81)41(14)33-51-69-45-27-25-26-28-46(45)70-51/h25-28,35-44,47-50,53-56,81H,24,29-34H2,1-23H3,(H,67,83)(H,68,82)(H,69,70)(H,71,85)(H,72,84)/t41-,42+,43-,44+,47+,48+,49+,50+,53+,54+,55+,56-/m1/s1
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23n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50150949
PNG
(21,30-Diethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6...)
Show SMILES CC[C@@H]1NC(=O)[C@H](C(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](CC)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O
Show InChI InChI=1S/C61H109N11O12/c1-24-27-28-39(14)51(74)50-55(78)65-42(25-2)57(80)66(17)33-48(73)67(18)44(29-34(4)5)54(77)64-43(26-3)58(81)68(19)45(30-35(6)7)53(76)62-40(15)52(75)63-41(16)56(79)69(20)46(31-36(8)9)59(82)70(21)47(32-37(10)11)60(83)71(22)49(38(12)13)61(84)72(50)23/h24,27,34-47,49-51,74H,25-26,28-33H2,1-23H3,(H,62,76)(H,63,75)(H,64,77)(H,65,78)/b27-24+/t39-,40+,41-,42+,43-,44-,45+,46-,47+,49+,50+,51?/m1/s1
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24n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cyclophilin A rotamase


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440296
PNG
(CHEMBL2424818)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3s2)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/C66H110N12O12S/c1-24-44-62(86)72(17)34-52(79)73(18)46(29-35(2)3)59(83)71-53(39(10)11)65(89)74(19)47(30-36(4)5)58(82)67-42(15)57(81)68-43(16)61(85)75(20)48(31-37(6)7)63(87)76(21)49(32-38(8)9)64(88)77(22)54(40(12)13)66(90)78(23)55(60(84)70-44)56(80)41(14)33-51-69-45-27-25-26-28-50(45)91-51/h25-28,35-44,46-49,53-56,80H,24,29-34H2,1-23H3,(H,67,82)(H,68,81)(H,70,84)(H,71,83)/t41-,42+,43-,44+,46+,47+,48+,49+,53+,54+,55+,56-/m1/s1
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37n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440298
PNG
(CHEMBL2424824)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(cc3[nH]2)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/C69H117N13O12/c1-26-47-65(90)76(19)35-55(83)77(20)50(29-36(2)3)62(87)75-56(41(12)13)68(93)78(21)51(30-37(4)5)61(86)70-44(17)60(85)71-45(18)64(89)79(22)52(31-38(6)7)66(91)80(23)53(32-39(8)9)67(92)81(24)57(42(14)15)69(94)82(25)58(63(88)74-47)59(84)43(16)33-54-72-48-28-27-46(40(10)11)34-49(48)73-54/h27-28,34,36-45,47,50-53,56-59,84H,26,29-33,35H2,1-25H3,(H,70,86)(H,71,85)(H,72,73)(H,74,88)(H,75,87)/t43-,44+,45-,47+,50+,51+,52+,53+,56+,57+,58+,59-/m1/s1
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44n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440294
PNG
(CHEMBL2424820)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CC2=Nc3ccccc3CN2)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/C67H113N13O12/c1-24-46-63(88)74(17)35-53(81)75(18)48(29-36(2)3)60(85)73-54(40(10)11)66(91)76(19)49(30-37(4)5)59(84)69-43(15)58(83)70-44(16)62(87)77(20)50(31-38(6)7)64(89)78(21)51(32-39(8)9)65(90)79(22)55(41(12)13)67(92)80(23)56(61(86)72-46)57(82)42(14)33-52-68-34-45-27-25-26-28-47(45)71-52/h25-28,36-44,46,48-51,54-57,82H,24,29-35H2,1-23H3,(H,68,71)(H,69,84)(H,70,83)(H,72,86)(H,73,85)/t42-,43+,44-,46+,48+,49+,50+,51+,54+,55+,56+,57-/m1/s1
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58n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50440295
PNG
(CHEMBL2424819)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3c(=O)[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
Show InChI InChI=1S/C67H111N13O13/c1-24-45-63(89)74(17)34-52(81)75(18)47(29-35(2)3)60(86)73-53(39(10)11)66(92)76(19)48(30-36(4)5)59(85)68-42(15)57(83)69-43(16)62(88)77(20)49(31-37(6)7)64(90)78(21)50(32-38(8)9)65(91)79(22)54(40(12)13)67(93)80(23)55(61(87)71-45)56(82)41(14)33-51-70-46-28-26-25-27-44(46)58(84)72-51/h25-28,35-43,45,47-50,53-56,82H,24,29-34H2,1-23H3,(H,68,85)(H,69,83)(H,71,87)(H,73,86)(H,70,72,84)/t41-,42+,43-,45+,47+,48+,49+,50+,53+,54+,55+,56-/m1/s1
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65n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50150947
PNG
(30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18...)
Show SMILES CC[C@@H]1NC(=O)[C@H](C(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(=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/C62H109N11O12/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/h25,27,34-41,43-47,49-52,75H,17,26,28-33H2,1-16,18-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,43+,44-,45+,46-,47+,49+,50+,51+,52?/m1/s1
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75n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cyclophilin A rotamase


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50150952
PNG
(30-Ethyl-33-(1-hydroxy-2-methyl-hexyl)-6,9,18,24-t...)
Show SMILES CCCC[C@@H](C)C(O)[C@@H]1N(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)C(=O)[C@H](CC)NC1=O)C(C)C
Show InChI InChI=1S/C62H113N11O12/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/h34-47,49-52,75H,25-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41+,42-,43+,44-,45+,46-,47+,49+,50+,51+,52?/m1/s1
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100n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cyclophilin A rotamase


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50339005
PNG
(5-(4-((4R,5R,E)-5-((2S,5S,11S,14S,17S,20S,23R,26S,...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\c2ccc(CNC(=O)c3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)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/C89H126N12O18/c1-24-65-84(112)95(17)46-72(104)96(18)66(38-47(2)3)81(109)94-74(51(10)11)87(115)97(19)67(39-48(4)5)80(108)91-54(15)78(106)92-55(16)83(111)98(20)68(40-49(6)7)85(113)99(21)69(41-50(8)9)86(114)100(22)75(52(12)13)88(116)101(23)76(82(110)93-65)77(105)53(14)26-25-27-56-28-30-57(31-29-56)45-90-79(107)58-32-35-61(64(42-58)89(117)118)73-62-36-33-59(102)43-70(62)119-71-44-60(103)34-37-63(71)73/h25,27-37,42-44,47-55,65-69,74-77,102,105H,24,26,38-41,45-46H2,1-23H3,(H,90,107)(H,91,108)(H,92,106)(H,93,110)(H,94,109)(H,117,118)/b27-25+/t53-,54+,55-,65+,66+,67+,68+,69+,74+,75+,76+,77-/m1/s1
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106n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Cyclophilin 18 PPIase activity


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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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227n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Cyclophilin 18 PPIase activity


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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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231n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fluorescein labeled cyclosporin binding to Cyp18 by flourescence polarization competition assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92913
PNG
(Aryl 1-indanylketone, 2)
Show SMILES Nc1cc(F)cc(-c2ccc(O)c(c2)C(=O)C2CCc3ccccc23)c1O
Show InChI InChI=1S/C22H18FNO3/c23-14-10-17(22(27)19(24)11-14)13-6-8-20(25)18(9-13)21(26)16-7-5-12-3-1-2-4-15(12)16/h1-4,6,8-11,16,25,27H,5,7,24H2
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300n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92912
PNG
(Aryl 1-indanylketone, 1)
Show SMILES Oc1c(cc(cc1N(=O)=O)-c1cc(F)cc(c1O)N(=O)=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
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520n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92915
PNG
(Aryl 1-indanylketone, 4)
Show SMILES COc1ccc(cc1C(=O)C1CCc2ccccc12)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H19F3O3/c1-29-22-13-9-17(15-6-10-18(11-7-15)30-24(25,26)27)14-21(22)23(28)20-12-8-16-4-2-3-5-19(16)20/h2-7,9-11,13-14,20H,8,12H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92914
PNG
(Aryl 1-indanylketone, 3)
Show SMILES COc1ccc(F)cc1-c1cc(N)c(O)c(c1)C(=O)C1CCc2ccccc12
Show InChI InChI=1S/C23H20FNO3/c1-28-21-9-7-15(24)12-18(21)14-10-19(23(27)20(25)11-14)22(26)17-8-6-13-4-2-3-5-16(13)17/h2-5,7,9-12,17,27H,6,8,25H2,1H3
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1.70E+3n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM85116
PNG
(Cyclophilin Inhibitor, 15 | Cyclophilin Inhibitor,...)
Show SMILES COC(=O)[C@H](CCCCN)C1C(=O)CC2C1=CC(=O)CC2(C)C
Show InChI InChI=1S/C18H27NO4/c1-18(2)10-11(20)8-13-14(18)9-15(21)16(13)12(17(22)23-3)6-4-5-7-19/h8,12,14,16H,4-7,9-10,19H2,1-3H3/t12-,14?,16?/m1/s1
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6.80E+3n/an/an/an/an/an/an/an/a



The University of Edinburgh



Assay Description
The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92916
PNG
(Aryl 1-indanylketone, 5)
Show SMILES COc1ccc(cc1C(=O)C1CCc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C18H15F3O2/c1-23-16-9-7-12(18(19,20)21)10-15(16)17(22)14-8-6-11-4-2-3-5-13(11)14/h2-5,7,9-10,14H,6,8H2,1H3
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1.00E+4n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92918
PNG
(Benzofuranone, 7)
Show SMILES COc1ccc2OC(=O)C3(CC(C)c4ccccc34)c2c1
Show InChI InChI=1S/C18H16O3/c1-11-10-18(14-6-4-3-5-13(11)14)15-9-12(20-2)7-8-16(15)21-17(18)19/h3-9,11H,10H2,1-2H3
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2.10E+4n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM85118
PNG
(Cyclophilin Inhibitor, 3d)
Show SMILES COC(=O)[C@H](CCCCNC(C)=O)C1C(=O)CC2C1=CC(=O)CC2(C)C
Show InChI InChI=1S/C20H29NO5/c1-12(22)21-8-6-5-7-14(19(25)26-4)18-15-9-13(23)11-20(2,3)16(15)10-17(18)24/h9,14,16,18H,5-8,10-11H2,1-4H3,(H,21,22)/t14-,16?,18?/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Edinburgh



Assay Description
The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM85117
PNG
(Cyclophilin Inhibitor, 3c)
Show SMILES COC(=O)[C@H](CCCN=C(N)NN(=O)=O)C1C(=O)CC2C1=CC(=O)CC2(C)C
Show InChI InChI=1S/C18H26N4O6/c1-18(2)9-10(23)7-12-13(18)8-14(24)15(12)11(16(25)28-3)5-4-6-20-17(19)21-22(26)27/h7,11,13,15H,4-6,8-9H2,1-3H3,(H3,19,20,21)/t11-,13?,15?/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Edinburgh



Assay Description
The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM85115
PNG
(Cyclophilin Inhibitor, 3a)
Show SMILES COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)C1C(=O)CC2C1=CC(=O)CC2(C)C
Show InChI InChI=1S/C26H33NO6/c1-26(2)15-18(28)13-20-21(26)14-22(29)23(20)19(24(30)32-3)11-7-8-12-27-25(31)33-16-17-9-5-4-6-10-17/h4-6,9-10,13,19,21,23H,7-8,11-12,14-16H2,1-3H3,(H,27,31)/t19-,21?,23?/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Edinburgh



Assay Description
The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92919
PNG
(Benzofuranone, 8)
Show SMILES O=C1Oc2ccccc2C11Cc2ccccc2C1
Show InChI InChI=1S/C16H12O2/c17-15-16(13-7-3-4-8-14(13)18-15)9-11-5-1-2-6-12(11)10-16/h1-8H,9-10H2
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>1.00E+5n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92920
PNG
(Benzofuranone, 9)
Show SMILES COc1ccc2OC3(Cc4ccccc4C3)C(=O)c2c1
Show InChI InChI=1S/C17H14O3/c1-19-13-6-7-15-14(8-13)16(18)17(20-15)9-11-4-2-3-5-12(11)10-17/h2-8H,9-10H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM92917
PNG
(Aryl 1-indanylketone, 6)
Show SMILES COc1ccc(F)cc1C(=O)C1(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
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>1.00E+5n/an/an/an/an/an/an/an/a



Max Planck Research



Assay Description
PPIase activity assay were performed at 283 K in quartz cuvettes with a path length of 1 cm under vigorous stirring with a Hewlett-Packard 8453A UV-v...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM85116
PNG
(Cyclophilin Inhibitor, 15 | Cyclophilin Inhibitor,...)
Show SMILES COC(=O)[C@H](CCCCN)C1C(=O)CC2C1=CC(=O)CC2(C)C
Show InChI InChI=1S/C18H27NO4/c1-18(2)10-11(20)8-13-14(18)9-15(21)16(13)12(17(22)23-3)6-4-5-7-19/h8,12,14,16H,4-7,9-10,19H2,1-3H3/t12-,14?,16?/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The University of Edinburgh



Assay Description
The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM85119
PNG
(Cyclophilin Inhibitor, 3e)
Show SMILES COC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c(cccc12)N(C)C)C1C(=O)CC2C1=CC(=O)CC2(C)C
Show InChI InChI=1S/C30H38N2O6S/c1-30(2)18-19(33)16-23-24(30)17-26(34)28(23)22(29(35)38-5)10-6-7-15-31-39(36,37)27-14-9-11-20-21(27)12-8-13-25(20)32(3)4/h8-9,11-14,16,22,24,28,31H,6-7,10,15,17-18H2,1-5H3/t22-,24?,28?/m1/s1
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2.07E+5n/an/an/an/an/an/an/an/a



The University of Edinburgh



Assay Description
The promising ligand from the results obtained from ESI-MS assay are subjected to PPIase in vitro assay. The PPIase assay assesses the abil9ity of l...


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM172717
PNG
(US9090657, 24)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cc(O)cc(F)c2)NC1=O)C(\C)=C\C=C\C(=O)N1CCCCO1
Show InChI InChI=1/C45H62FN5O11/c1-27(2)40-43(58)47-36(25-31-23-32(46)26-33(53)24-31)44(59)50-20-12-14-35(49-50)45(60)62-38(28(3)13-11-17-39(55)51-21-9-10-22-61-51)16-8-6-7-15-37(54)30(5)41(56)34(42(57)48-40)19-18-29(4)52/h6-8,11,13,15,17,23-24,26-27,30,34-38,40-41,49,53-54,56H,9-10,12,14,16,18-22,25H2,1-5H3,(H,47,58)(H,48,57)/b8-6+,15-7+,17-11+,28-13+/t30-,34+,35?,36-,37-,38-,40-,41+/s2
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US Patent
n/an/a 0.310n/an/an/an/an/an/a



NEUROVIVE PHARMACEUTICAL AB

US Patent


Assay Description
The PPlase activity of recombinant CypA or D, produced by thrombin cleavage of GST-CypA or D, was determined by following the rate of hydrolysis of N...


US Patent US9090657 (2015)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM172715
PNG
(US9090657, DEBIO-025, 2)
Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C1=O)C(C)C
Show InChI InChI=1/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+
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US Patent
n/an/a 0.800n/an/an/an/an/an/a



NEUROVIVE PHARMACEUTICAL AB

US Patent


Assay Description
The PPlase activity of recombinant CypA or D, produced by thrombin cleavage of GST-CypA or D, was determined by following the rate of hydrolysis of N...


US Patent US9090657 (2015)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50295470
PNG
(1-(2-Chloro-6-fluorobenzoyl)-3-(9H-fluoren-9-yl)-u...)
Show SMILES Fc1cccc(Cl)c1C(=O)NC(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C21H14ClFN2O2/c22-16-10-5-11-17(23)18(16)20(26)25-21(27)24-19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-11,19H,(H2,24,25,26,27)
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n/an/a 1.52n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin 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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n/an/a 2n/an/an/an/an/an/a



Centre de Recherche de Paris

Curated by ChEMBL


Assay Description
Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.


Bioorg Med Chem Lett 13: 4415-9 (2003)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50037809
PNG
((R)-30-Ethyl-33-((E)-(1R,2R)-1-hydroxy-2-methyl-he...)
Show SMILES CC[C@H](C)C[C@@H]1N(C)C(=O)CN(C)C(=O)C(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/C63H113N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)46(33-40(14)26-2)56(79)67-50(38(10)11)62(85)70(20)45(30-35(4)5)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-36(6)7)60(83)72(22)48(32-37(8)9)61(84)73(23)51(39(12)13)63(86)74(52)24/h25,28,35-48,50-53,76H,26-27,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40-,41+,42-,43+,44?,45-,46-,47-,48-,50-,51-,52-,53+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A)


J Med Chem 37: 3674-6 (1994)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM172716
PNG
(US9090657, Sanglifehrin A, 5)
Show SMILES CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]1C\C=C\C=C\[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCCC(N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C
Show InChI InChI=1/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13+,25-16+,36-21+/t35-,37-,39-,40-,41-,43-,45+,46?,47-,48-,49-,50-,51-,52-,53-,54+,60+/s2
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n/an/a 2.40n/an/an/an/an/an/a



NEUROVIVE PHARMACEUTICAL AB

US Patent


Assay Description
The PPlase activity of recombinant CypA or D, produced by thrombin cleavage of GST-CypA or D, was determined by following the rate of hydrolysis of N...


US Patent US9090657 (2015)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50295469
PNG
(1-(2,6-Dichlorobenzoyl)-3-(9H-fluoren-9-yl)-urea |...)
Show SMILES Clc1cccc(Cl)c1C(=O)NC(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C21H14Cl2N2O2/c22-16-10-5-11-17(23)18(16)20(26)25-21(27)24-19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-11,19H,(H2,24,25,26,27)
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n/an/a 2.59n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50323715
PNG
(2-(((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethy...)
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](COCC(=O)Nc2ccc(cc2)\N=N/c2ccccc2)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/C76H122N14O14/c1-24-26-30-50(15)66(93)65-70(97)79-55(25-2)71(98)84(17)41-62(92)85(18)57(37-44(3)4)69(96)81-63(48(11)12)75(102)86(19)58(38-45(5)6)68(95)77-51(16)67(94)80-56(42-104-43-61(91)78-52-33-35-54(36-34-52)83-82-53-31-28-27-29-32-53)72(99)87(20)59(39-46(7)8)73(100)88(21)60(40-47(9)10)74(101)89(22)64(49(13)14)76(103)90(65)23/h24,26-29,31-36,44-51,55-60,63-66,93H,25,30,37-43H2,1-23H3,(H,77,95)(H,78,91)(H,79,97)(H,80,94)(H,81,96)/b26-24+,83-82-/t50-,51+,55+,56-,57+,58+,59+,60+,63+,64+,65+,66-/m1/s1
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n/an/a 2.79n/an/an/an/an/an/a



Max Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50136490
PNG
(CHEMBL3038087 | Cyclosporin A analogue)
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)[C@@H](SC)N(C)C1=O)C(C)C
Show InChI InChI=1S/C63H113N11O12S/c1-26-28-29-40(15)51(75)50-55(79)66-43(27-2)57(81)74(24)63(87-25)62(86)69(19)45(31-35(5)6)54(78)67-48(38(11)12)60(84)68(18)44(30-34(3)4)53(77)64-41(16)52(76)65-42(17)56(80)70(20)46(32-36(7)8)58(82)71(21)47(33-37(9)10)59(83)72(22)49(39(13)14)61(85)73(50)23/h26,28,34-51,63,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,63-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Centre de Recherche de Paris

Curated by ChEMBL


Assay Description
Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.


Bioorg Med Chem Lett 13: 4415-9 (2003)

More data for this
Ligand-Target Pair
Cyclophilin 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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n/an/a 3.70n/an/an/an/an/an/a



Max Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50323716
PNG
(2-(((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethy...)
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](COCC(=O)Nc2ccc(cc2)\N=N\c2ccccc2)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/C76H122N14O14/c1-24-26-30-50(15)66(93)65-70(97)79-55(25-2)71(98)84(17)41-62(92)85(18)57(37-44(3)4)69(96)81-63(48(11)12)75(102)86(19)58(38-45(5)6)68(95)77-51(16)67(94)80-56(42-104-43-61(91)78-52-33-35-54(36-34-52)83-82-53-31-28-27-29-32-53)72(99)87(20)59(39-46(7)8)73(100)88(21)60(40-47(9)10)74(101)89(22)64(49(13)14)76(103)90(65)23/h24,26-29,31-36,44-51,55-60,63-66,93H,25,30,37-43H2,1-23H3,(H,77,95)(H,78,91)(H,79,97)(H,80,94)(H,81,96)/b26-24+,83-82+/t50-,51+,55+,56-,57+,58+,59+,60+,63+,64+,65+,66-/m1/s1
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n/an/a 4.75n/an/an/an/an/an/a



Max Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50356016
PNG
(CHEMBL1911379)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\CSCCC(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCC(O)=O)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/C97H160N18O33S/c1-24-58-93(144)109(17)48-70(117)110(18)65(43-49(2)3)90(141)108-78(53(10)11)96(147)111(19)66(44-50(4)5)89(140)99-56(15)82(133)100-57(16)92(143)112(20)67(45-51(6)7)94(145)113(21)68(46-52(8)9)95(146)114(22)79(54(12)13)97(148)115(23)80(91(142)102-58)81(132)55(14)27-25-26-41-149-42-40-69(116)101-60(29-35-72(120)121)84(135)104-62(31-37-74(124)125)86(137)106-64(33-39-76(128)129)88(139)107-63(32-38-75(126)127)87(138)105-61(30-36-73(122)123)85(136)103-59(28-34-71(118)119)83(134)98-47-77(130)131/h25-26,49-68,78-81,132H,24,27-48H2,1-23H3,(H,98,134)(H,99,140)(H,100,133)(H,101,116)(H,102,142)(H,103,136)(H,104,135)(H,105,138)(H,106,137)(H,107,139)(H,108,141)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/b26-25+/t55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,78+,79+,80+,81-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Max Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of PPIase activity of human recombinant cyclophilin-A using succinyl-Ala-Ala-Pro-Phe-4-nitroanilide as substrate by protease coupled assay


Citation and Details
More data for this
Ligand-Target Pair
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