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Compile Data Set for Download or QSAR

Found 495 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
Cyclophilin A


(Homo sapiens (Human))
BDBM286596
PNG
(US9566312, Compound 2.17.14)
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@@H](C)COC(=O)N2CCN(CC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H123N13O14/c1-26-29-30-44(14)57(83)56-61(87)72-49(27-2)64(90)74(19)48(18)63(89)79(24)55(45(15)38-96-69(95)82-33-31-81(28-3)32-34-82)60(86)73-53(42(10)11)67(93)75(20)50(35-39(4)5)59(85)70-46(16)58(84)71-47(17)62(88)76(21)51(36-40(6)7)65(91)77(22)52(37-41(8)9)66(92)78(23)54(43(12)13)68(94)80(56)25/h26,29,39-57,83H,27-28,30-38H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b29-26+/t44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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n/an/an/a 0.5n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286543
PNG
(US9566312, Compound 2.5.24)
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@H](C)COC(=O)N2CCN(CC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H123N13O14/c1-26-29-30-44(14)57(83)56-61(87)72-49(27-2)64(90)74(19)48(18)63(89)79(24)55(45(15)38-96-69(95)82-33-31-81(28-3)32-34-82)60(86)73-53(42(10)11)67(93)75(20)50(35-39(4)5)59(85)70-46(16)58(84)71-47(17)62(88)76(21)51(36-40(6)7)65(91)77(22)52(37-41(8)9)66(92)78(23)54(43(12)13)68(94)80(56)25/h26,29,39-57,83H,27-28,30-38H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b29-26+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286585
PNG
(US9566312, Compound 2.17.3)
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@@H](C)CN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H125N13O12/c1-25-27-29-45(13)59(84)58-63(88)73-51(26-2)66(91)75(18)49(17)65(90)80(23)57(46(14)39-82-32-34-83(35-33-82)50-30-28-31-50)62(87)74-55(43(9)10)69(94)76(19)52(36-40(3)4)61(86)71-47(15)60(85)72-48(16)64(89)77(20)53(37-41(5)6)67(92)78(21)54(38-42(7)8)68(93)79(22)56(44(11)12)70(95)81(58)24/h25,27,40-59,84H,26,28-39H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b27-25+/t45-,46+,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286569
PNG
(US9566312, Compound 2.8.8)
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@H](C)COCCN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C72H129N13O13/c1-25-27-29-47(13)61(86)60-65(90)75-53(26-2)68(93)77(18)51(17)67(92)82(23)59(48(14)41-98-37-36-84-32-34-85(35-33-84)52-30-28-31-52)64(89)76-57(45(9)10)71(96)78(19)54(38-42(3)4)63(88)73-49(15)62(87)74-50(16)66(91)79(20)55(39-43(5)6)69(94)80(21)56(40-44(7)8)70(95)81(22)58(46(11)12)72(97)83(60)24/h25,27,42-61,86H,26,28-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286583
PNG
(US9566312, Compound 2.17.1)
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@@H](C)CN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H118N12O13/c1-25-27-28-42(13)55(79)54-59(83)69-47(26-2)62(86)71(18)46(17)61(85)76(23)53(43(14)36-78-29-31-91-32-30-78)58(82)70-51(40(9)10)65(89)72(19)48(33-37(3)4)57(81)67-44(15)56(80)68-45(16)60(84)73(20)49(34-38(5)6)63(87)74(21)50(35-39(7)8)64(88)75(22)52(41(11)12)66(90)77(54)24/h25,27,37-55,79H,26,28-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286566
PNG
(US9566312, Compound 2.8.5)
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@H](C)COCCN2CCN(CC2)C(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C71H129N13O13/c1-27-29-30-47(15)60(85)59-64(89)74-52(28-2)67(92)76(20)51(19)66(91)81(25)58(48(16)40-97-36-35-83-31-33-84(34-32-83)46(13)14)63(88)75-56(44(9)10)70(95)77(21)53(37-41(3)4)62(87)72-49(17)61(86)73-50(18)65(90)78(22)54(38-42(5)6)68(93)79(23)55(39-43(7)8)69(94)80(24)57(45(11)12)71(96)82(59)26/h27,29,41-60,85H,28,30-40H2,1-26H3,(H,72,87)(H,73,86)(H,74,89)(H,75,88)/b29-27+/t47-,48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286592
PNG
(US9566312, Compound 2.17.10)
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@@H](C)CN2CCN3C(COC3=O)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H119N13O14/c1-25-27-28-42(13)56(82)55-60(86)71-48(26-2)63(89)73(18)46(17)62(88)78(23)54(43(14)34-80-29-30-81-47(35-80)36-95-68(81)94)59(85)72-52(40(9)10)66(92)74(19)49(31-37(3)4)58(84)69-44(15)57(83)70-45(16)61(87)75(20)50(32-38(5)6)64(90)76(21)51(33-39(7)8)65(91)77(22)53(41(11)12)67(93)79(55)24/h25,27,37-56,82H,26,28-36H2,1-24H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b27-25+/t42-,43+,44+,45-,46-,47?,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50030493
PNG
(CHEMBL3344501 | US9566312, Compound 2.17.4)
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@@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H125N13O13/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-82-32-30-81(31-33-82)34-35-95-25)61(86)73-54(43(9)10)68(93)75(19)51(36-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)76(20)52(37-41(5)6)66(91)77(21)53(38-42(7)8)67(92)78(22)55(44(11)12)69(94)80(57)24/h26,28,40-58,83H,27,29-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b28-26+/t45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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US Patent
n/an/an/a 0.600n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286584
PNG
(US9566312, Compound 2.17.2)
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]([C@@H](C)CN2CCN(CC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H123N13O12/c1-26-29-30-44(14)57(82)56-61(86)71-49(27-2)64(89)73(19)48(18)63(88)78(24)55(45(15)38-81-33-31-80(28-3)32-34-81)60(85)72-53(42(10)11)67(92)74(20)50(35-39(4)5)59(84)69-46(16)58(83)70-47(17)62(87)75(21)51(36-40(6)7)65(90)76(22)52(37-41(8)9)66(91)77(23)54(43(12)13)68(93)79(56)25/h26,29,39-57,82H,27-28,30-38H2,1-25H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b29-26+/t44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286568
PNG
(US9566312, Compound 2.8.7)
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@H](C)COCCN2CC[C@@H](C2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H124N12O14/c1-26-28-29-44(13)58(82)57-62(86)72-50(27-2)65(89)74(18)48(17)64(88)79(23)56(45(14)38-95-33-32-81-31-30-49(37-81)94-25)61(85)73-54(42(9)10)68(92)75(19)51(34-39(3)4)60(84)70-46(15)59(83)71-47(16)63(87)76(20)52(35-40(5)6)66(90)77(21)53(36-41(7)8)67(91)78(22)55(43(11)12)69(93)80(57)24/h26,28,39-58,82H,27,29-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b28-26+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286615
PNG
(US9566312, Compound 2.20.2)
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]([C@H](C)COCC2CN(CCO2)C(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H126N12O14/c1-27-29-30-45(15)59(83)58-63(87)73-51(28-2)66(90)75(20)49(19)65(89)80(25)57(46(16)37-95-38-50-36-82(44(13)14)31-32-96-50)62(86)74-55(42(9)10)69(93)76(21)52(33-39(3)4)61(85)71-47(17)60(84)72-48(18)64(88)77(22)53(34-40(5)6)67(91)78(23)54(35-41(7)8)68(92)79(24)56(43(11)12)70(94)81(58)26/h27,29,39-59,83H,28,30-38H2,1-26H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b29-27+/t45-,46-,47+,48-,49-,50?,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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n/an/an/a 0.600n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286570
PNG
(US9566312, Compound 2.8.9)
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@H](C)COCCN2CC(C2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O14/c1-26-28-29-43(13)57(81)56-61(85)71-49(27-2)64(88)73(18)47(17)63(87)78(23)55(44(14)37-94-31-30-80-35-48(36-80)93-25)60(84)72-53(41(9)10)67(91)74(19)50(32-38(3)4)59(83)69-45(15)58(82)70-46(16)62(86)75(20)51(33-39(5)6)65(89)76(21)52(34-40(7)8)66(90)77(22)54(42(11)12)68(92)79(56)24/h26,28,38-57,81H,27,29-37H2,1-25H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b28-26+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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n/an/an/a 0.600n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286608
PNG
(US9566312, Compound 2.19.4)
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@H](C)CCCN2CCN(CC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H127N13O12/c1-26-29-31-47(15)59(84)58-63(88)73-51(27-2)66(91)75(19)50(18)65(90)80(24)57(46(14)32-30-33-83-36-34-82(28-3)35-37-83)62(87)74-55(44(10)11)69(94)76(20)52(38-41(4)5)61(86)71-48(16)60(85)72-49(17)64(89)77(21)53(39-42(6)7)67(92)78(22)54(40-43(8)9)68(93)79(23)56(45(12)13)70(95)81(58)25/h26,29,41-59,84H,27-28,30-40H2,1-25H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b29-26+/t46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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n/an/an/a 0.600n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286610
PNG
(US9566312, Compound 2.19.6)
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@H](C)CCCN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C71H129N13O13/c1-26-28-30-48(14)60(85)59-64(89)74-52(27-2)67(92)76(18)51(17)66(91)81(23)58(47(13)31-29-32-83-33-35-84(36-34-83)37-38-97-25)63(88)75-56(45(9)10)70(95)77(19)53(39-42(3)4)62(87)72-49(15)61(86)73-50(16)65(90)78(20)54(40-43(5)6)68(93)79(21)55(41-44(7)8)69(94)80(22)57(46(11)12)71(96)82(59)24/h26,28,42-60,85H,27,29-41H2,1-25H3,(H,72,87)(H,73,86)(H,74,89)(H,75,88)/b28-26+/t47-,48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286614
PNG
(US9566312, Compound 2.20.1)
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@H](C)COC[C@@H]2CN(CC)CCO2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H124N12O14/c1-26-29-30-44(14)58(82)57-62(86)72-50(27-2)65(89)74(19)48(18)64(88)79(24)56(45(15)37-94-38-49-36-81(28-3)31-32-95-49)61(85)73-54(42(10)11)68(92)75(20)51(33-39(4)5)60(84)70-46(16)59(83)71-47(17)63(87)76(21)52(34-40(6)7)66(90)77(22)53(35-41(8)9)67(91)78(23)55(43(12)13)69(93)80(57)25/h26,29,39-58,82H,27-28,30-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b29-26+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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n/an/an/a 0.700n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286587
PNG
(US9566312, Compound 2.17.5)
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@@H](C)CN2CCN(CC2)C2COC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H123N13O13/c1-25-27-28-44(13)58(83)57-62(87)72-50(26-2)65(90)74(18)48(17)64(89)79(23)56(45(14)36-81-29-31-82(32-30-81)49-37-95-38-49)61(86)73-54(42(9)10)68(93)75(19)51(33-39(3)4)60(85)70-46(15)59(84)71-47(16)63(88)76(20)52(34-40(5)6)66(91)77(21)53(35-41(7)8)67(92)78(22)55(43(11)12)69(94)80(57)24/h25,27,39-58,83H,26,28-38H2,1-24H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b27-25+/t44-,45+,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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n/an/an/a 0.700n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286609
PNG
(US9566312, Compound 2.19.5)
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@H](C)CCCN2CCC(CC2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H126N12O13/c1-26-28-30-46(14)59(83)58-63(87)73-51(27-2)66(90)75(18)49(17)65(89)80(23)57(45(13)31-29-34-82-35-32-50(95-25)33-36-82)62(86)74-55(43(9)10)69(93)76(19)52(37-40(3)4)61(85)71-47(15)60(84)72-48(16)64(88)77(20)53(38-41(5)6)67(91)78(21)54(39-42(7)8)68(92)79(22)56(44(11)12)70(94)81(58)24/h26,28,40-59,83H,27,29-39H2,1-25H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286551
PNG
(US9566312, Compound 2.5.32)
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@H](C)COC(=O)N(C)C2CCN(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H125N13O14/c1-27-29-30-44(13)58(84)57-62(88)73-50(28-2)65(91)76(19)48(17)64(90)82(25)56(45(14)38-97-70(96)77(20)49-31-33-75(18)34-32-49)61(87)74-54(42(9)10)68(94)78(21)51(35-39(3)4)60(86)71-46(15)59(85)72-47(16)63(89)79(22)52(36-40(5)6)66(92)80(23)53(37-41(7)8)67(93)81(24)55(43(11)12)69(95)83(57)26/h27,29,39-58,84H,28,30-38H2,1-26H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b29-27+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286613
PNG
(US9566312, Compound 2.19.9)
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@H](C)CCCOC(=O)N(C)C2CCN(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C72H129N13O14/c1-27-29-31-47(14)60(86)59-64(90)75-52(28-2)67(93)78(19)50(17)66(92)84(25)58(46(13)32-30-37-99-72(98)79(20)51-33-35-77(18)36-34-51)63(89)76-56(44(9)10)70(96)80(21)53(38-41(3)4)62(88)73-48(15)61(87)74-49(16)65(91)81(22)54(39-42(5)6)68(94)82(23)55(40-43(7)8)69(95)83(24)57(45(11)12)71(97)85(59)26/h27,29,41-60,86H,28,30-40H2,1-26H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b29-27+/t46-,47-,48+,49-,50-,52+,53+,54+,55+,56+,57+,58+,59+,60-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286607
PNG
(US9566312, Compound 2.19.3)
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@H](C)CCCN2CC3CCC(C2)N3C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C71H127N13O12/c1-26-28-30-46(14)60(85)59-64(89)74-52(27-2)67(92)76(18)49(17)66(91)82(24)58(45(13)31-29-34-84-38-50-32-33-51(39-84)77(50)19)63(88)75-56(43(9)10)70(95)78(20)53(35-40(3)4)62(87)72-47(15)61(86)73-48(16)65(90)79(21)54(36-41(5)6)68(93)80(22)55(37-42(7)8)69(94)81(23)57(44(11)12)71(96)83(59)25/h26,28,40-60,85H,27,29-39H2,1-25H3,(H,72,87)(H,73,86)(H,74,89)(H,75,88)/b28-26+/t45-,46-,47+,48-,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,59+,60-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286528
PNG
(US9566312, Compound 2.5.9)
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@H](C)COC(=O)N2CCN(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H121N13O14/c1-26-28-29-43(13)56(82)55-60(86)71-48(27-2)63(89)74(19)47(17)62(88)79(24)54(44(14)37-95-68(94)81-32-30-73(18)31-33-81)59(85)72-52(41(9)10)66(92)75(20)49(34-38(3)4)58(84)69-45(15)57(83)70-46(16)61(87)76(21)50(35-39(5)6)64(90)77(22)51(36-40(7)8)65(91)78(23)53(42(11)12)67(93)80(55)25/h26,28,38-56,82H,27,29-37H2,1-25H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b28-26+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286612
PNG
(US9566312, Compound 2.19.8)
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@H](C)CCCOC(=O)NC2CCN(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C71H127N13O14/c1-26-28-30-46(14)59(85)58-63(89)75-51(27-2)66(92)78(19)49(17)65(91)83(24)57(45(13)31-29-36-98-71(97)74-50-32-34-77(18)35-33-50)62(88)76-55(43(9)10)69(95)79(20)52(37-40(3)4)61(87)72-47(15)60(86)73-48(16)64(90)80(21)53(38-41(5)6)67(93)81(22)54(39-42(7)8)68(94)82(23)56(44(11)12)70(96)84(58)25/h26,28,40-59,85H,27,29-39H2,1-25H3,(H,72,87)(H,73,86)(H,74,97)(H,75,89)(H,76,88)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286606
PNG
(US9566312, Compound 2.19.2)
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]([C@H](C)CCCN2CCC(CC2)C(N)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H125N13O13/c1-25-27-29-45(14)58(84)57-63(89)74-50(26-2)66(92)76(18)48(17)65(91)81(23)56(44(13)30-28-33-83-34-31-49(32-35-83)59(71)85)62(88)75-54(42(9)10)69(95)77(19)51(36-39(3)4)61(87)72-46(15)60(86)73-47(16)64(90)78(20)52(37-40(5)6)67(93)79(21)53(38-41(7)8)68(94)80(22)55(43(11)12)70(96)82(57)24/h25,27,39-58,84H,26,28-38H2,1-24H3,(H2,71,85)(H,72,87)(H,73,86)(H,74,89)(H,75,88)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286605
PNG
(US9566312, Compound 2.19.1)
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@H](C)CCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O13/c1-25-27-29-45(14)57(81)56-61(85)71-49(26-2)64(88)73(18)48(17)63(87)78(23)55(44(13)30-28-31-80-32-34-93-35-33-80)60(84)72-53(42(9)10)67(91)74(19)50(36-39(3)4)59(83)69-46(15)58(82)70-47(16)62(86)75(20)51(37-40(5)6)65(89)76(21)52(38-41(7)8)66(90)77(22)54(43(11)12)68(92)79(56)24/h25,27,39-57,81H,26,28-38H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286602
PNG
(US9566312, Compound 2.18.8)
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@H](C)CCN2CCCCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O12/c1-25-27-31-45(14)57(81)56-61(85)71-49(26-2)64(88)73(18)48(17)63(87)78(23)55(44(13)32-35-80-33-29-28-30-34-80)60(84)72-53(42(9)10)67(91)74(19)50(36-39(3)4)59(83)69-46(15)58(82)70-47(16)62(86)75(20)51(37-40(5)6)65(89)76(21)52(38-41(7)8)66(90)77(22)54(43(11)12)68(92)79(56)24/h25,27,39-57,81H,26,28-38H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286601
PNG
(US9566312, Compound 2.18.5)
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@H](C)CCN2CC(C2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H120N12O13/c1-26-28-29-43(14)56(80)55-60(84)70-48(27-2)63(87)72(18)46(17)62(86)77(23)54(42(13)30-31-79-35-47(36-79)92-25)59(83)71-52(40(9)10)66(90)73(19)49(32-37(3)4)58(82)68-44(15)57(81)69-45(16)61(85)74(20)50(33-38(5)6)64(88)75(21)51(34-39(7)8)65(89)76(22)53(41(11)12)67(91)78(55)24/h26,28,37-56,80H,27,29-36H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b28-26+/t42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286599
PNG
(US9566312, Compound 2.18.3)
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@H](C)CCN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H127N13O13/c1-26-28-29-47(14)59(84)58-63(88)73-51(27-2)66(91)75(18)50(17)65(90)80(23)57(46(13)30-31-82-32-34-83(35-33-82)36-37-96-25)62(87)74-55(44(9)10)69(94)76(19)52(38-41(3)4)61(86)71-48(15)60(85)72-49(16)64(89)77(20)53(39-42(5)6)67(92)78(21)54(40-43(7)8)68(93)79(22)56(45(11)12)70(95)81(58)24/h26,28,41-59,84H,27,29-40H2,1-25H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b28-26+/t46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286591
PNG
(US9566312, Compound 2.17.9)
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@@H](C)CN2CCN(CC2)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H122N13O14S/c1-26-28-29-43(13)56(81)55-60(85)70-48(27-2)63(88)72(18)47(17)62(87)77(23)54(44(14)37-79-30-32-80(33-31-79)95-94(25)93)59(84)71-52(41(9)10)66(91)73(19)49(34-38(3)4)58(83)68-45(15)57(82)69-46(16)61(86)74(20)50(35-39(5)6)64(89)75(21)51(36-40(7)8)65(90)76(22)53(42(11)12)67(92)78(55)24/h26,28,38-56,81,93H,27,29-37H2,1-25H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/b28-26+/t43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286588
PNG
(US9566312, Compound 2.17.6)
Show SMILES CCCC[C@@H](C)[C@@H](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]([C@@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O)C(C)C
Show InChI InChI=1S/C69H127N13O13/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-82-32-30-81(31-33-82)34-35-95-25)61(86)73-54(43(9)10)68(93)75(19)51(36-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)76(20)52(37-41(5)6)66(91)77(21)53(38-42(7)8)67(92)78(22)55(44(11)12)69(94)80(57)24/h40-58,83H,26-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/t45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286573
PNG
(US9566312, Compound 2.9)
Show SMILES CC[C@@H]1NC(=O)C([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@H](C)COCCOC(=O)N2CCN(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H125N13O15/c1-26-28-29-45(13)58(84)57-62(88)73-50(27-2)65(91)76(19)49(17)64(90)81(24)56(46(14)39-97-34-35-98-70(96)83-32-30-75(18)31-33-83)61(87)74-54(43(9)10)68(94)77(20)51(36-40(3)4)60(86)71-47(15)59(85)72-48(16)63(89)78(21)52(37-41(5)6)66(92)79(22)53(38-42(7)8)67(93)80(23)55(44(11)12)69(95)82(57)25/h26,28,40-58,84H,27,29-39H2,1-25H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b28-26+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57?,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286565
PNG
(US9566312, Compound 2.8.4)
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@H](C)COCCN2C[C@@H](C)OC[C@H]2C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H126N12O14/c1-27-29-30-44(13)59(83)58-63(87)73-51(28-2)66(90)75(20)50(19)65(89)80(25)57(45(14)37-95-32-31-82-36-47(16)96-38-46(82)15)62(86)74-55(42(9)10)69(93)76(21)52(33-39(3)4)61(85)71-48(17)60(84)72-49(18)64(88)77(22)53(34-40(5)6)67(91)78(23)54(35-41(7)8)68(92)79(24)56(43(11)12)70(94)81(58)26/h27,29,39-59,83H,28,30-38H2,1-26H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b29-27+/t44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286532
PNG
(US9566312, Compound 2.5.13)
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@H](C)CN2CCN(CC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H123N13O12/c1-26-29-30-44(14)57(82)56-61(86)71-49(27-2)64(89)73(19)48(18)63(88)78(24)55(45(15)38-81-33-31-80(28-3)32-34-81)60(85)72-53(42(10)11)67(92)74(20)50(35-39(4)5)59(84)69-46(16)58(83)70-47(17)62(87)75(21)51(36-40(6)7)65(90)76(22)52(37-41(8)9)66(91)77(23)54(43(12)13)68(93)79(56)25/h26,29,39-57,82H,27-28,30-38H2,1-25H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b29-26+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286555
PNG
(US9566312, Compound 2.6.1)
Show SMILES CC[C@H](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](NC(=O)[C@@H](NC)[C@H](C)COCC(=O)N1CCNCC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O
Show InChI InChI=1S/C69H125N13O14/c1-26-28-29-44(13)59(85)58(63(89)74-50(27-2)65(91)76(20)48(17)49(18)83)81(25)69(95)57(43(11)12)80(24)67(93)53(36-41(7)8)79(23)66(92)52(35-40(5)6)78(22)64(90)47(16)73-60(86)46(15)72-61(87)51(34-39(3)4)77(21)68(94)55(42(9)10)75-62(88)56(70-19)45(14)37-96-38-54(84)82-32-30-71-31-33-82/h26,28,39-48,50-53,55-59,70-71,85H,27,29-38H2,1-25H3,(H,72,87)(H,73,86)(H,74,89)(H,75,88)/b28-26+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286533
PNG
(US9566312, Compound 2.5.14 | US9566312, Compound 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]([C@H](C)CN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H125N13O12/c1-25-27-29-45(13)59(84)58-63(88)73-51(26-2)66(91)75(18)49(17)65(90)80(23)57(46(14)39-82-32-34-83(35-33-82)50-30-28-31-50)62(87)74-55(43(9)10)69(94)76(19)52(36-40(3)4)61(86)71-47(15)60(85)72-48(16)64(89)77(20)53(37-41(5)6)67(92)78(21)54(38-42(7)8)68(93)79(22)56(44(11)12)70(95)81(58)24/h25,27,40-59,84H,26,28-39H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b27-25+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286531
PNG
(US9566312, Compound 2.5.12)
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@H](C)CN2CCN(CC2)C(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H125N13O12/c1-27-29-30-45(15)58(83)57-62(87)72-50(28-2)65(90)74(20)49(19)64(89)79(25)56(46(16)38-81-31-33-82(34-32-81)44(13)14)61(86)73-54(42(9)10)68(93)75(21)51(35-39(3)4)60(85)70-47(17)59(84)71-48(18)63(88)76(22)52(36-40(5)6)66(91)77(23)53(37-41(7)8)67(92)78(24)55(43(11)12)69(94)80(57)26/h27,29,39-58,83H,28,30-38H2,1-26H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b29-27+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286582
PNG
(US9566312, Compound 2.16)
Show SMILES CC[C@@H]1NC(=O)C([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@H](C)CO[C@H]2CCOC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H117N11O14/c1-25-27-28-41(13)55(78)54-59(82)69-47(26-2)62(85)71(18)45(17)61(84)76(23)53(42(14)34-91-46-29-30-90-35-46)58(81)70-51(39(9)10)65(88)72(19)48(31-36(3)4)57(80)67-43(15)56(79)68-44(16)60(83)73(20)49(32-37(5)6)63(86)74(21)50(33-38(7)8)64(87)75(22)52(40(11)12)66(89)77(54)24/h25,27,36-55,78H,26,28-35H2,1-24H3,(H,67,80)(H,68,79)(H,69,82)(H,70,81)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54?,55-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

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


(Homo sapiens (Human))
BDBM50030494
PNG
(CHEMBL3344503)
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@H](C)COCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O14/c1-25-27-28-44(13)57(81)56-61(85)71-49(26-2)64(88)73(18)48(17)63(87)78(23)55(45(14)38-94-34-31-80-29-32-93-33-30-80)60(84)72-53(42(9)10)67(91)74(19)50(35-39(3)4)59(83)69-46(15)58(82)70-47(16)62(86)75(20)51(36-40(5)6)65(89)76(21)52(37-41(7)8)66(90)77(22)54(43(11)12)68(92)79(56)24/h25,27,39-57,81H,26,28-38H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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n/an/an/a 1.10n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human cyclophilin A by surface plasmon resonance method


J Med Chem 57: 8503-16 (2014)


Article DOI: 10.1021/jm500862r
BindingDB Entry DOI: 10.7270/Q2HM5B1Z
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286552
PNG
(US9566312, Compound 2.5.33)
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]([C@H](C)CN2CCC3(COC3)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H120N12O13/c1-25-27-28-43(13)56(81)55-60(85)71-48(26-2)63(88)73(18)47(17)62(87)78(23)54(44(14)34-80-30-29-68(35-80)36-93-37-68)59(84)72-52(41(9)10)66(91)74(19)49(31-38(3)4)58(83)69-45(15)57(82)70-46(16)61(86)75(20)50(32-39(5)6)64(89)76(21)51(33-40(7)8)65(90)77(22)53(42(11)12)67(92)79(55)24/h25,27,38-56,81H,26,28-37H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

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


(Homo sapiens (Human))
BDBM50030533
PNG
(CHEMBL3344502)
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@H](C)CCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H120N12O13/c1-25-27-28-44(14)56(80)55-60(84)70-48(26-2)63(87)72(18)47(17)62(86)77(23)54(43(13)29-30-79-31-33-92-34-32-79)59(83)71-52(41(9)10)66(90)73(19)49(35-38(3)4)58(82)68-45(15)57(81)69-46(16)61(85)74(20)50(36-39(5)6)64(88)75(21)51(37-40(7)8)65(89)76(22)53(42(11)12)67(91)78(55)24/h25,27,38-56,80H,26,28-37H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human cyclophilin A by surface plasmon resonance method


J Med Chem 57: 8503-16 (2014)


Article DOI: 10.1021/jm500862r
BindingDB Entry DOI: 10.7270/Q2HM5B1Z
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286611
PNG
(US9566312, Compound 2.19.7)
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@H](C)CCCOC(=O)N2CCN(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H125N13O14/c1-26-28-30-46(14)58(84)57-62(88)73-50(27-2)65(91)76(19)49(17)64(90)81(24)56(45(13)31-29-36-97-70(96)83-34-32-75(18)33-35-83)61(87)74-54(43(9)10)68(94)77(20)51(37-40(3)4)60(86)71-47(15)59(85)72-48(16)63(89)78(21)52(38-41(5)6)66(92)79(22)53(39-42(7)8)67(93)80(23)55(44(11)12)69(95)82(57)25/h26,28,40-58,84H,27,29-39H2,1-25H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b28-26+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286598
PNG
(US9566312, Compound 2.18.2)
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]([C@H](C)CCN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H121N13O12/c1-25-27-28-45(14)58(83)57-62(87)73-50(26-2)65(90)75(18)48(17)64(89)80(23)56(44(13)29-32-82-33-30-49(38-70)31-34-82)61(86)74-54(42(9)10)68(93)76(19)51(35-39(3)4)60(85)71-46(15)59(84)72-47(16)63(88)77(20)52(36-40(5)6)66(91)78(21)53(37-41(7)8)67(92)79(22)55(43(11)12)69(94)81(57)24/h25,27,39-58,83H,26,28-37H2,1-24H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286590
PNG
(US9566312, Compound 2.17.11 | US9566312, Compound ...)
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@@H](C)CN2CCO[C@H](COC)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O14/c1-26-28-29-43(13)57(81)56-61(85)71-49(27-2)64(88)73(18)47(17)63(87)78(23)55(44(14)35-80-30-31-94-48(36-80)37-93-25)60(84)72-53(41(9)10)67(91)74(19)50(32-38(3)4)59(83)69-45(15)58(82)70-46(16)62(86)75(20)51(33-39(5)6)65(89)76(21)52(34-40(7)8)66(90)77(22)54(42(11)12)68(92)79(56)24/h26,28,38-57,81H,27,29-37H2,1-25H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b28-26+/t43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50030555
PNG
(CHEMBL3344493 | US9566312, Compound 2.10)
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@H](C)CC#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C63H110N12O12/c1-25-27-28-40(14)52(76)51-56(80)67-44(26-2)59(83)69(18)43(17)58(82)74(23)50(39(13)29-30-64)55(79)68-48(37(9)10)62(86)70(19)45(31-34(3)4)54(78)65-41(15)53(77)66-42(16)57(81)71(20)46(32-35(5)6)60(84)72(21)47(33-36(7)8)61(85)73(22)49(38(11)12)63(87)75(51)24/h25,27,34-52,76H,26,28-29,31-33H2,1-24H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b27-25+/t39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286600
PNG
(US9566312, Compound 2.18.4)
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@H](C)CCN2CCOC[C@@H]2C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O13/c1-26-28-29-44(14)57(81)56-61(85)71-49(27-2)64(88)73(19)48(18)63(87)78(24)55(43(13)30-31-80-32-33-93-37-45(80)15)60(84)72-53(41(9)10)67(91)74(20)50(34-38(3)4)59(83)69-46(16)58(82)70-47(17)62(86)75(21)51(35-39(5)6)65(89)76(22)52(36-40(7)8)66(90)77(23)54(42(11)12)68(92)79(56)25/h26,28,38-57,81H,27,29-37H2,1-25H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b28-26+/t43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286590
PNG
(US9566312, Compound 2.17.11 | US9566312, Compound ...)
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@@H](C)CN2CCO[C@H](COC)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H122N12O14/c1-26-28-29-43(13)57(81)56-61(85)71-49(27-2)64(88)73(18)47(17)63(87)78(23)55(44(14)35-80-30-31-94-48(36-80)37-93-25)60(84)72-53(41(9)10)67(91)74(19)50(32-38(3)4)59(83)69-45(15)58(82)70-46(16)62(86)75(20)51(33-39(5)6)65(89)76(21)52(34-40(7)8)66(90)77(22)54(42(11)12)68(92)79(56)24/h26,28,38-57,81H,27,29-37H2,1-25H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b28-26+/t43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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n/an/an/a 1.20n/an/an/a7.4n/a



Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286529
PNG
(US9566312, Compound 2.5.10)
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@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H125N13O13/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-82-32-30-81(31-33-82)34-35-95-25)61(86)73-54(43(9)10)68(93)75(19)51(36-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)76(20)52(37-41(5)6)66(91)77(21)53(38-42(7)8)67(92)78(22)55(44(11)12)69(94)80(57)24/h26,28,40-58,83H,27,29-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b28-26+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

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


(Homo sapiens (Human))
BDBM50030493
PNG
(CHEMBL3344501 | US9566312, Compound 2.17.4)
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@@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H125N13O13/c1-26-28-29-45(13)58(83)57-62(87)72-50(27-2)65(90)74(18)49(17)64(89)79(23)56(46(14)39-82-32-30-81(31-33-82)34-35-95-25)61(86)73-54(43(9)10)68(93)75(19)51(36-40(3)4)60(85)70-47(15)59(84)71-48(16)63(88)76(20)52(37-41(5)6)66(91)77(21)53(38-42(7)8)67(92)78(22)55(44(11)12)69(94)80(57)24/h26,28,40-58,83H,27,29-39H2,1-25H3,(H,70,85)(H,71,84)(H,72,87)(H,73,86)/b28-26+/t45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Article
PubMed
n/an/an/a 1.20n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to human cyclophilin A by surface plasmon resonance method


J Med Chem 57: 8503-16 (2014)


Article DOI: 10.1021/jm500862r
BindingDB Entry DOI: 10.7270/Q2HM5B1Z
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286572
PNG
(US9566312, Compound 2.8.11)
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@H](C)COCCN2CCN3[C@H](COC3=O)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C70H123N13O15/c1-25-27-28-44(13)58(84)57-62(88)73-50(26-2)65(91)75(18)48(17)64(90)80(23)56(45(14)37-97-32-31-82-29-30-83-49(36-82)38-98-70(83)96)61(87)74-54(42(9)10)68(94)76(19)51(33-39(3)4)60(86)71-46(15)59(85)72-47(16)63(89)77(20)52(34-40(5)6)66(92)78(21)53(35-41(7)8)67(93)79(22)55(43(11)12)69(95)81(57)24/h25,27,39-58,84H,26,28-38H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b27-25+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50030535
PNG
(CHEMBL3344499 | US9566312, Compound 2.5.26)
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@H](C)CN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H119N13O12/c1-25-27-28-43(13)57(82)56-61(86)72-49(26-2)64(89)74(18)47(17)63(88)79(23)55(44(14)37-81-31-29-48(36-69)30-32-81)60(85)73-53(41(9)10)67(92)75(19)50(33-38(3)4)59(84)70-45(15)58(83)71-46(16)62(87)76(20)51(34-39(5)6)65(90)77(21)52(35-40(7)8)66(91)78(22)54(42(11)12)68(93)80(56)24/h25,27,38-57,82H,26,28-35,37H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM286617
PNG
(US9566312, Compound 2.21.2)
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]([C@H](CN2CCCC2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C66H118N12O13/c1-25-27-30-42(13)55(79)54-59(83)69-46(26-2)62(86)71(17)45(16)61(85)76(22)53(50(91-24)36-78-31-28-29-32-78)58(82)70-51(40(9)10)65(89)72(18)47(33-37(3)4)57(81)67-43(14)56(80)68-44(15)60(84)73(19)48(34-38(5)6)63(87)74(20)49(35-39(7)8)64(88)75(21)52(41(11)12)66(90)77(54)23/h25,27,37-55,79H,26,28-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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Novartis AG

US Patent


Assay Description
Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...


US Patent US9566312 (2017)

More data for this
Ligand-Target Pair
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