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USPatent US9566312

Compile Data Set for Download or QSAR

Found 321 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM50030554
PNG
(CHEMBL3344494 | US9566312, Compound 2.1)
Show SMILES [H][C@@]1([C@H](C)COC)N(C)C(=O)[C@@H](C)N(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 |r|
Show InChI InChI=1S/C63H113N11O13/c1-26-28-29-39(13)52(75)51-56(79)66-44(27-2)59(82)68(18)43(17)58(81)73(23)50(40(14)33-87-25)55(78)67-48(37(9)10)62(85)69(19)45(30-34(3)4)54(77)64-41(15)53(76)65-42(16)57(80)70(20)46(31-35(5)6)60(83)71(21)47(32-36(7)8)61(84)72(22)49(38(11)12)63(86)74(51)24/h26,28,34-52,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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US Patent
n/an/an/a 1.45n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286505
PNG
(US9566312, Compound 2.2)
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)COC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C63H113N11O13/c1-26-28-29-39(13)52(75)51-56(79)66-44(27-2)59(82)68(18)43(17)58(81)73(23)50(40(14)33-87-25)55(78)67-48(37(9)10)62(85)69(19)45(30-34(3)4)54(77)64-41(15)53(76)65-42(16)57(80)70(20)46(31-35(5)6)60(83)71(21)47(32-36(7)8)61(84)72(22)49(38(11)12)63(86)74(51)24/h26,28,34-52,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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n/an/an/a 0.800n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286524
PNG
(US9566312, Compound 2.5.5)
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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H121N13O14S/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(25,93)94)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/h26,28,38-56,81H,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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n/an/an/a 1.90n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(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 |r|
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 0.900n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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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n/an/an/a 1.40n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286535
PNG
(US9566312, Compound 2.5.16)
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)CN2CC3(COC3)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H118N12O13/c1-25-27-28-42(13)55(80)54-59(84)70-47(26-2)62(87)72(18)46(17)61(86)77(23)53(43(14)32-79-33-67(34-79)35-92-36-67)58(83)71-51(40(9)10)65(90)73(19)48(29-37(3)4)57(82)68-44(15)56(81)69-45(16)60(85)74(20)49(30-38(5)6)63(88)75(21)50(31-39(7)8)64(89)76(22)52(41(11)12)66(91)78(54)24/h25,27,37-55,80H,26,28-36H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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n/an/an/a 1.40n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286536
PNG
(US9566312, Compound 2.5.17)
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)CN2CC(C2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H118N12O13/c1-26-28-29-41(13)55(79)54-59(83)69-47(27-2)62(86)71(18)45(17)61(85)76(23)53(42(14)33-78-34-46(35-78)91-25)58(82)70-51(39(9)10)65(89)72(19)48(30-36(3)4)57(81)67-43(15)56(80)68-44(16)60(84)73(20)49(31-37(5)6)63(87)74(21)50(32-38(7)8)64(88)75(22)52(40(11)12)66(90)77(54)24/h26,28,36-55,79H,27,29-35H2,1-25H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b28-26+/t41-,42-,43+,44-,45-,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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US Patent
n/an/an/a 1n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50030541
PNG
(CHEMBL3344496 | US9566312, Compound 2.5.21)
Show SMILES [H][C@@]1([C@H](C)CN2CCCOCC2)N(C)C(=O)[C@@H](C)N(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 |r|
Show InChI InChI=1S/C67H120N12O13/c1-25-27-29-43(13)56(80)55-60(84)70-48(26-2)63(87)72(18)47(17)62(86)77(23)54(44(14)37-79-30-28-32-92-33-31-79)59(83)71-52(41(9)10)66(90)73(19)49(34-38(3)4)58(82)68-45(15)57(81)69-46(16)61(85)74(20)50(35-39(5)6)64(88)75(21)51(36-40(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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n/an/an/a 1.90n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM50030534
PNG
(CHEMBL3344500 | US9566312, Compound 2.5.22)
Show SMILES [H][C@@]1([C@H](C)CN(C)CCOC)N(C)C(=O)[C@@H](C)N(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 |r|
Show InChI InChI=1S/C66H120N12O13/c1-27-29-30-42(13)55(79)54-59(83)69-47(28-2)62(86)72(19)46(17)61(85)77(24)53(43(14)36-71(18)31-32-91-26)58(82)70-51(40(9)10)65(89)73(20)48(33-37(3)4)57(81)67-44(15)56(80)68-45(16)60(84)74(21)49(34-38(5)6)63(87)75(22)50(35-39(7)8)64(88)76(23)52(41(11)12)66(90)78(54)25/h27,29,37-55,79H,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+,54+,55-/m1/s1
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US Patent
n/an/an/a 0.900n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286549
PNG
(US9566312, Compound 2.5.30)
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)CN2CCNC(=O)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H117N13O13/c1-25-27-28-41(13)55(81)54-59(85)70-46(26-2)62(88)72(18)45(17)61(87)77(23)53(42(14)34-79-30-29-67-50(80)35-79)58(84)71-51(39(9)10)65(91)73(19)47(31-36(3)4)57(83)68-43(15)56(82)69-44(16)60(86)74(20)48(32-37(5)6)63(89)75(21)49(33-38(7)8)64(90)76(22)52(40(11)12)66(92)78(54)24/h25,27,36-49,51-55,81H,26,28-35H2,1-24H3,(H,67,80)(H,68,83)(H,69,82)(H,70,85)(H,71,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54+,55-/m1/s1
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US Patent
n/an/an/a 1n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286550
PNG
(US9566312, Compound 2.5.31)
Show SMILES CCOC(=O)N1CCN(C[C@@H](C)[C@@H]2N(C)C(=O)[C@@H](C)N(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](NC2=O)C(C)C)CC1 |r|
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)38-81-31-33-82(34-32-81)69(95)96-28-3)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
PDB

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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/an/a 1.30n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286556
PNG
(US9566312, Compound 2.6.2)
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)N1CCN(CC1)C1CCOCC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r|
Show InChI InChI=1S/C74H133N13O15/c1-26-28-29-48(13)64(90)63(68(94)78-55(27-2)70(96)80(20)52(17)53(18)88)85(25)74(100)62(47(11)12)84(24)72(98)58(40-45(7)8)83(23)71(97)57(39-44(5)6)82(22)69(95)51(16)77-65(91)50(15)76-66(92)56(38-43(3)4)81(21)73(99)60(46(9)10)79-67(93)61(75-19)49(14)41-102-42-59(89)87-34-32-86(33-35-87)54-30-36-101-37-31-54/h26,28,43-52,54-58,60-64,75,90H,27,29-42H2,1-25H3,(H,76,92)(H,77,91)(H,78,94)(H,79,93)/b28-26+/t48-,49-,50+,51-,52-,55+,56+,57+,58+,60+,61+,62+,63+,64-/m1/s1
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MMDB

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UniProtKB/SwissProt

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US Patent
n/an/an/a 1.30n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286558
PNG
(US9566312, Compound 2.6.4)
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)N1CCN(CC1)C(C)C)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r|
Show InChI InChI=1S/C72H131N13O14/c1-28-30-31-47(15)62(88)61(66(92)76-53(29-2)68(94)78(22)51(19)52(20)86)83(27)72(98)60(45(11)12)82(26)70(96)56(38-43(7)8)81(25)69(95)55(37-42(5)6)80(24)67(93)50(18)75-63(89)49(17)74-64(90)54(36-41(3)4)79(23)71(97)58(44(9)10)77-65(91)59(73-21)48(16)39-99-40-57(87)85-34-32-84(33-35-85)46(13)14/h28,30,41-51,53-56,58-62,73,88H,29,31-40H2,1-27H3,(H,74,90)(H,75,89)(H,76,92)(H,77,91)/b30-28+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,58+,59+,60+,61+,62-/m1/s1
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n/an/an/a 1.10n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286559
PNG
(US9566312, Compound 2.6.5)
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)N1CCN(CC(F)(F)F)CC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r|
Show InChI InChI=1S/C71H126F3N13O14/c1-26-28-29-45(13)60(90)59(64(94)78-51(27-2)66(96)80(20)49(17)50(18)88)85(25)70(100)58(44(11)12)84(24)68(98)54(36-42(7)8)83(23)67(97)53(35-41(5)6)82(22)65(95)48(16)77-61(91)47(15)76-62(92)52(34-40(3)4)81(21)69(99)56(43(9)10)79-63(93)57(75-19)46(14)37-101-38-55(89)87-32-30-86(31-33-87)39-71(72,73)74/h26,28,40-49,51-54,56-60,75,90H,27,29-39H2,1-25H3,(H,76,92)(H,77,91)(H,78,94)(H,79,93)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,56+,57+,58+,59+,60-/m1/s1
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n/an/an/a 2.30n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286559
PNG
(US9566312, Compound 2.6.5)
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)N1CCN(CC(F)(F)F)CC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r|
Show InChI InChI=1S/C71H126F3N13O14/c1-26-28-29-45(13)60(90)59(64(94)78-51(27-2)66(96)80(20)49(17)50(18)88)85(25)70(100)58(44(11)12)84(24)68(98)54(36-42(7)8)83(23)67(97)53(35-41(5)6)82(22)65(95)48(16)77-61(91)47(15)76-62(92)52(34-40(3)4)81(21)69(99)56(43(9)10)79-63(93)57(75-19)46(14)37-101-38-55(89)87-32-30-86(31-33-87)39-71(72,73)74/h26,28,40-49,51-54,56-60,75,90H,27,29-39H2,1-25H3,(H,76,92)(H,77,91)(H,78,94)(H,79,93)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,56+,57+,58+,59+,60-/m1/s1
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n/an/an/a 5.30n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286560
PNG
(US9566312, Compound 2.6.6)
Show SMILES CC[C@H](NC(=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](NC)[C@H](C)COCC(=O)N1CCN(CCC(F)(F)F)CC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r|
Show InChI InChI=1S/C72H128F3N13O14/c1-26-28-29-46(13)61(91)60(65(95)79-52(27-2)67(97)81(20)50(17)51(18)89)86(25)71(101)59(45(11)12)85(24)69(99)55(38-43(7)8)84(23)68(98)54(37-42(5)6)83(22)66(96)49(16)78-62(92)48(15)77-63(93)53(36-41(3)4)82(21)70(100)57(44(9)10)80-64(94)58(76-19)47(14)39-102-40-56(90)88-34-32-87(33-35-88)31-30-72(73,74)75/h26,28,41-50,52-55,57-61,76,91H,27,29-40H2,1-25H3,(H,77,93)(H,78,92)(H,79,95)(H,80,94)/b28-26+/t46-,47-,48+,49-,50-,52+,53+,54+,55+,57+,58+,59+,60?,61-/m1/s1
PDB

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US Patent
n/an/an/a 1.70n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM50030555
PNG
(CHEMBL3344493 | US9566312, Compound 2.10)
Show SMILES [H][C@@]1([C@H](C)CC#N)N(C)C(=O)[C@@H](C)N(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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286578
PNG
(US9566312, Compound 2.13)
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)CCOC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C64H115N11O13/c1-26-28-29-41(14)53(76)52-57(80)67-45(27-2)60(83)69(18)44(17)59(82)74(23)51(40(13)30-31-88-25)56(79)68-49(38(9)10)63(86)70(19)46(32-35(3)4)55(78)65-42(15)54(77)66-43(16)58(81)71(20)47(33-36(5)6)61(84)72(21)48(34-37(7)8)62(85)73(22)50(39(11)12)64(87)75(52)24/h26,28,35-53,76H,27,29-34H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b28-26+/t40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1
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n/an/an/a 1.70n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM50030493
PNG
(CHEMBL3344501 | US9566312, Compound 2.17.4)
Show SMILES [H][C@@]1([C@@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286589
PNG
(US9566312, Compound 2.17.7)
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)CN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O)C(C)C |r|
Show InChI InChI=1S/C66H120N12O13/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/h37-55,79H,25-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/t42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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US Patent
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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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
PDB
MMDB

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UniProtKB/SwissProt

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US Patent
n/an/an/a 1.10n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286594
PNG
(US9566312, Compound 2.17.12)
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)CN2CCO[C@H](COC)C2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O)C(C)C |r|
Show InChI InChI=1S/C68H124N12O14/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/h38-57,81H,26-37H2,1-25H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/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 1.70n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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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US Patent
n/an/an/a 0.800n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(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 |r|
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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US Patent
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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286618
PNG
(US9566312, Compound 2.21.3)
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](CN2CCN(CCOC)CC2)OC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H125N13O14/c1-26-28-29-45(13)58(83)57-62(87)72-49(27-2)65(90)74(17)48(16)64(89)79(22)56(53(96-25)39-82-32-30-81(31-33-82)34-35-95-24)61(86)73-54(43(9)10)68(93)75(18)50(36-40(3)4)60(85)70-46(14)59(84)71-47(15)63(88)76(19)51(37-41(5)6)66(91)77(20)52(38-42(7)8)67(92)78(21)55(44(11)12)69(94)80(57)23/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 0.700n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286619
PNG
(US9566312, Compound 3.1)
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)COC)N(C)C(=O)[C@@H](CC)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C64H115N11O13/c1-26-29-30-40(14)53(76)52-57(80)67-44(27-2)59(82)69(18)45(28-3)60(83)74(23)51(41(15)34-88-25)56(79)68-49(38(10)11)63(86)70(19)46(31-35(4)5)55(78)65-42(16)54(77)66-43(17)58(81)71(20)47(32-36(6)7)61(84)72(21)48(33-37(8)9)62(85)73(22)50(39(12)13)64(87)75(52)24/h26,29,35-53,76H,27-28,30-34H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b29-26+/t40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50+,51+,52?,53-/m1/s1
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n/an/an/a 3.40n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286619
PNG
(US9566312, Compound 3.1)
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)COC)N(C)C(=O)[C@@H](CC)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C64H115N11O13/c1-26-29-30-40(14)53(76)52-57(80)67-44(27-2)59(82)69(18)45(28-3)60(83)74(23)51(41(15)34-88-25)56(79)68-49(38(10)11)63(86)70(19)46(31-35(4)5)55(78)65-42(16)54(77)66-43(17)58(81)71(20)47(32-36(6)7)61(84)72(21)48(33-37(8)9)62(85)73(22)50(39(12)13)64(87)75(52)24/h26,29,35-53,76H,27-28,30-34H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b29-26+/t40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50+,51+,52?,53-/m1/s1
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US Patent
n/an/an/a 1.90n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286505
PNG
(US9566312, Compound 2.2)
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)COC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C63H113N11O13/c1-26-28-29-39(13)52(75)51-56(79)66-44(27-2)59(82)68(18)43(17)58(81)73(23)50(40(14)33-87-25)55(78)67-48(37(9)10)62(85)69(19)45(30-34(3)4)54(77)64-41(15)53(76)65-42(16)57(80)70(20)46(31-35(5)6)60(83)71(21)47(32-36(7)8)61(84)72(22)49(38(11)12)63(86)74(51)24/h26,28,34-52,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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n/an/an/a 1.70n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286505
PNG
(US9566312, Compound 2.2)
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)COC)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C63H113N11O13/c1-26-28-29-39(13)52(75)51-56(79)66-44(27-2)59(82)68(18)43(17)58(81)73(23)50(40(14)33-87-25)55(78)67-48(37(9)10)62(85)69(19)45(30-34(3)4)54(77)64-41(15)53(76)65-42(16)57(80)70(20)46(31-35(5)6)60(83)71(21)47(32-36(7)8)61(84)72(22)49(38(11)12)63(86)74(51)24/h26,28,34-52,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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US Patent
n/an/an/a 0.800n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286508
PNG
(US9566312, Compound 2.5.1)
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)CO)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O13/c1-25-27-28-38(13)51(75)50-55(79)65-43(26-2)58(82)67(18)42(17)57(81)72(23)49(39(14)32-74)54(78)66-47(36(9)10)61(85)68(19)44(29-33(3)4)53(77)63-40(15)52(76)64-41(16)56(80)69(20)45(30-34(5)6)59(83)70(21)46(31-35(7)8)60(84)71(22)48(37(11)12)62(86)73(50)24/h25,27,33-51,74-75H,26,28-32H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t38-,39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-/m1/s1
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n/an/an/a 4.80n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM50030536
PNG
(CHEMBL3344498 | US9566312, Compound 2.5.3)
Show SMILES [H][C@@]1([C@H](C)CN2CC3CCC(C2)O3)N(C)C(=O)[C@@H](C)N(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 |r|
Show InChI InChI=1S/C68H120N12O13/c1-25-27-28-42(13)57(81)56-61(85)71-49(26-2)64(88)73(18)46(17)63(87)78(23)55(43(14)34-80-35-47-29-30-48(36-80)93-47)60(84)72-53(40(9)10)67(91)74(19)50(31-37(3)4)59(83)69-44(15)58(82)70-45(16)62(86)75(20)51(32-38(5)6)65(89)76(21)52(33-39(7)8)66(90)77(22)54(41(11)12)68(92)79(56)24/h25,27,37-57,81H,26,28-36H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t42-,43-,44+,45-,46-,47?,48?,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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US Patent
n/an/an/a 1.40n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286524
PNG
(US9566312, Compound 2.5.5)
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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H121N13O14S/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(25,93)94)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/h26,28,38-56,81H,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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n/an/an/a 3.30n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286525
PNG
(US9566312, Compound 2.5.6)
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)CN2C[C@H](C)OC[C@@H]2C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H122N12O13/c1-27-29-30-42(13)57(81)56-61(85)71-49(28-2)64(88)73(20)48(19)63(87)78(25)55(43(14)34-80-35-45(16)93-36-44(80)15)60(84)72-53(40(9)10)67(91)74(21)50(31-37(3)4)59(83)69-46(17)58(82)70-47(18)62(86)75(22)51(32-38(5)6)65(89)76(23)52(33-39(7)8)66(90)77(24)54(41(11)12)68(92)79(56)26/h27,29,37-57,81H,28,30-36H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b29-27+/t42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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n/an/an/a 2.70n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286526
PNG
(US9566312, Compound 2.5.7)
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)COC(=O)N2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H118N12O15/c1-25-27-28-42(13)55(80)54-59(84)70-47(26-2)62(87)72(18)46(17)61(86)77(23)53(43(14)36-94-67(92)79-29-31-93-32-30-79)58(83)71-51(40(9)10)65(90)73(19)48(33-37(3)4)57(82)68-44(15)56(81)69-45(16)60(85)74(20)49(34-38(5)6)63(88)75(21)50(35-39(7)8)64(89)76(22)52(41(11)12)66(91)78(54)24/h25,27,37-55,80H,26,28-36H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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n/an/an/a 2.10n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286526
PNG
(US9566312, Compound 2.5.7)
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)COC(=O)N2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H118N12O15/c1-25-27-28-42(13)55(80)54-59(84)70-47(26-2)62(87)72(18)46(17)61(86)77(23)53(43(14)36-94-67(92)79-29-31-93-32-30-79)58(83)71-51(40(9)10)65(90)73(19)48(33-37(3)4)57(82)68-44(15)56(81)69-45(16)60(85)74(20)49(34-38(5)6)63(88)75(21)50(35-39(7)8)64(89)76(22)52(41(11)12)66(91)78(54)24/h25,27,37-55,80H,26,28-36H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
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n/an/an/a 1.30n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286527
PNG
(US9566312, Compound 2.5.8)
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)COC(=O)N2CCC(O)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H120N12O15/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)36-95-68(94)80-31-29-47(81)30-32-80)59(85)72-52(40(9)10)66(92)74(19)49(33-37(3)4)58(84)69-44(15)57(83)70-45(16)61(87)75(20)50(34-38(5)6)64(90)76(21)51(35-39(7)8)65(91)77(22)53(41(11)12)67(93)79(55)24/h25,27,37-56,81-82H,26,28-36H2,1-24H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b27-25+/t42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
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n/an/an/a 1n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286535
PNG
(US9566312, Compound 2.5.16)
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)CN2CC3(COC3)C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H118N12O13/c1-25-27-28-42(13)55(80)54-59(84)70-47(26-2)62(87)72(18)46(17)61(86)77(23)53(43(14)32-79-33-67(34-79)35-92-36-67)58(83)71-51(40(9)10)65(90)73(19)48(29-37(3)4)57(82)68-44(15)56(81)69-45(16)60(85)74(20)49(30-38(5)6)63(88)75(21)50(31-39(7)8)64(89)76(22)52(41(11)12)66(91)78(54)24/h25,27,37-55,80H,26,28-36H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286538
PNG
(US9566312, Compound 2.5.19)
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(C2)nnc3C(F)(F)F)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H116F3N15O12/c1-25-27-28-41(13)55(87)54-59(91)74-46(26-2)62(94)78(18)45(17)61(93)83(23)53(42(14)34-85-29-30-86-50(35-85)76-77-67(86)68(69,70)71)58(90)75-51(39(9)10)65(97)79(19)47(31-36(3)4)57(89)72-43(15)56(88)73-44(16)60(92)80(20)48(32-37(5)6)63(95)81(21)49(33-38(7)8)64(96)82(22)52(40(11)12)66(98)84(54)24/h25,27,36-49,51-55,87H,26,28-35H2,1-24H3,(H,72,89)(H,73,88)(H,74,91)(H,75,90)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54+,55-/m1/s1
PDB

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n/an/an/a 1.60n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286539
PNG
(US9566312, Compound 2.5.20)
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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H122N12O14S/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)37-80-32-30-48(31-33-80)95(25,93)94)60(84)72-53(41(9)10)67(91)74(19)50(34-38(3)4)59(83)69-45(15)58(82)70-46(16)62(86)75(20)51(35-39(5)6)65(89)76(21)52(36-40(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
PDB
MMDB

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UniProtKB/SwissProt

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UniChem
US Patent
n/an/an/a 3.70n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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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UniProtKB/SwissProt

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US Patent
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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286544
PNG
(US9566312, Compound 2.5.25)
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)CN(C)Cc2cccnc2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H119N13O12/c1-26-28-30-44(13)58(83)57-62(87)73-50(27-2)65(90)76(19)48(17)64(89)81(24)56(45(14)37-75(18)38-49-31-29-32-70-36-49)61(86)74-54(42(9)10)68(93)77(20)51(33-39(3)4)60(85)71-46(15)59(84)72-47(16)63(88)78(21)52(34-40(5)6)66(91)79(22)53(35-41(7)8)67(92)80(23)55(43(11)12)69(94)82(57)25/h26,28-29,31-32,36,39-48,50-58,83H,27,30,33-35,37-38H2,1-25H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b28-26+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/an/a 1n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM286547
PNG
(US9566312, Compound 2.5.28)
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(CC2)OCCO3)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H122N12O14/c1-25-27-28-44(13)57(82)56-61(86)72-49(26-2)64(89)74(18)48(17)63(88)79(23)55(45(14)38-81-31-29-69(30-32-81)94-33-34-95-69)60(85)73-53(42(9)10)67(92)75(19)50(35-39(3)4)59(84)70-46(15)58(83)71-47(16)62(87)76(20)51(36-40(5)6)65(90)77(21)52(37-41(7)8)66(91)78(22)54(43(11)12)68(93)80(56)24/h25,27,39-57,82H,26,28-38H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
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UniProtKB/SwissProt

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UniChem
US Patent
n/an/an/a 0.800n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM286548
PNG
(US9566312, Compound 2.5.29)
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(C)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H121N13O12/c1-26-28-29-43(13)56(81)55-60(85)70-48(27-2)63(88)73(19)47(17)62(87)78(24)54(44(14)37-80-32-30-72(18)31-33-80)59(84)71-52(41(9)10)66(91)74(20)49(34-38(3)4)58(83)68-45(15)57(82)69-46(16)61(86)75(21)50(35-39(5)6)64(89)76(22)51(36-40(7)8)65(90)77(23)53(42(11)12)67(92)79(55)25/h26,28,38-56,81H,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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UniProtKB/SwissProt

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UniChem
US Patent
n/an/an/a 1.5n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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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UniProtKB/SwissProt

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US Patent
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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase 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 |r|
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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UniProtKB/SwissProt

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US Patent
n/an/an/a 1.10n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(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 |r|
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
PDB

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UniProtKB/SwissProt

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PC sid
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US Patent
n/an/an/a 0.400n/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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))		BDBM286558
PNG
(US9566312, Compound 2.6.4)
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)N1CCN(CC1)C(C)C)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r|
Show InChI InChI=1S/C72H131N13O14/c1-28-30-31-47(15)62(88)61(66(92)76-53(29-2)68(94)78(22)51(19)52(20)86)83(27)72(98)60(45(11)12)82(26)70(96)56(38-43(7)8)81(25)69(95)55(37-42(5)6)80(24)67(93)50(18)75-63(89)49(17)74-64(90)54(36-41(3)4)79(23)71(97)58(44(9)10)77-65(91)59(73-21)48(16)39-99-40-57(87)85-34-32-84(33-35-85)46(13)14/h28,30,41-51,53-56,58-62,73,88H,29,31-40H2,1-27H3,(H,74,90)(H,75,89)(H,76,92)(H,77,91)/b30-28+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,58+,59+,60+,61+,62-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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)


BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%