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Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'frydrych' and Initial = 'cs'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285708
PNG
(US10077289, Compound 16 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(OC)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H118N12O13/c1-26-49-64(88)74(18)46(17)63(87)75(19)51(33-38(4)5)60(84)73-54(41(10)11)67(91)76(20)50(32-37(2)3)59(83)70-44(15)58(82)71-45(16)62(86)77(21)52(34-39(6)7)65(89)78(22)53(35-40(8)9)66(90)79(23)55(42(12)13)68(92)80(24)56(61(85)72-49)57(81)43(14)28-27-29-47-30-31-48(93-25)36-69-47/h30-31,36-46,49-57,81H,26-29,32-35H2,1-25H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t43-,44?,45?,46-,49?,50?,51+,52?,53?,54?,55?,56-,57-/m1/s1
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 0.720n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285706
PNG
(US10077289, Compound 14 | [(2S,3R,4R)-7-(5-Fluoro-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(F)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H115FN12O12/c1-25-48-63(88)74(18)45(17)62(87)75(19)50(32-37(4)5)59(84)73-53(40(10)11)66(91)76(20)49(31-36(2)3)58(83)70-43(15)57(82)71-44(16)61(86)77(21)51(33-38(6)7)64(89)78(22)52(34-39(8)9)65(90)79(23)54(41(12)13)67(92)80(24)55(60(85)72-48)56(81)42(14)27-26-28-47-30-29-46(68)35-69-47/h29-30,35-45,48-56,81H,25-28,31-34H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t42-,43?,44?,45-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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 1.5n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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US Patent
 1.5n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


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

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


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

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285701
PNG
(US10077289, Compound 9 | [(2S,3R,4R)-1-(1H-Benzimi...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
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 2.30n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


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

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


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

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


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

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


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

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285705
PNG
(US10077289, Compound 13 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2csc(C)n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H116N12O12S/c1-26-47-62(86)72(19)44(17)61(85)73(20)49(31-36(4)5)58(82)71-52(39(10)11)65(89)74(21)48(30-35(2)3)57(81)67-42(15)56(80)68-43(16)60(84)75(22)50(32-37(6)7)63(87)76(23)51(33-38(8)9)64(88)77(24)53(40(12)13)66(90)78(25)54(59(83)70-47)55(79)41(14)28-27-29-46-34-91-45(18)69-46/h34-44,47-55,79H,26-33H2,1-25H3,(H,67,81)(H,68,80)(H,70,83)(H,71,82)/t41-,42?,43?,44-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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 3.20n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285713
PNG
(US10077289, Compound 21 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cccnn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H115N13O12/c1-25-47-62(87)73(18)45(17)61(86)74(19)49(33-37(4)5)58(83)71-52(40(10)11)65(90)75(20)48(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(21)50(34-38(6)7)63(88)77(22)51(35-39(8)9)64(89)78(23)53(41(12)13)66(91)79(24)54(59(84)70-47)55(80)42(14)28-26-29-46-30-27-31-67-72-46/h27,30-31,36-45,47-55,80H,25-26,28-29,32-35H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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 3.20n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285716
PNG
(US10077289, Compound 24 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ncco2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C65H114N12O13/c1-25-45-61(85)71(18)44(17)60(84)72(19)47(32-36(4)5)57(81)70-51(39(10)11)64(88)73(20)46(31-35(2)3)56(80)67-42(15)55(79)68-43(16)59(83)74(21)48(33-37(6)7)62(86)75(22)49(34-38(8)9)63(87)76(23)52(40(12)13)65(89)77(24)53(58(82)69-45)54(78)41(14)27-26-28-50-66-29-30-90-50/h29-30,35-49,51-54,78H,25-28,31-34H2,1-24H3,(H,67,80)(H,68,79)(H,69,82)(H,70,81)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,51?,52?,53-,54-/m1/s1
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 3.5n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285717
PNG
(US10077289, Compound 25 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccn(C)n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(33-37(4)5)58(83)70-52(40(10)11)65(90)75(21)48(32-36(2)3)57(82)67-43(15)56(81)68-44(16)60(85)76(22)50(34-38(6)7)63(88)77(23)51(35-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)69-47)55(80)42(14)28-27-29-46-30-31-72(18)71-46/h30-31,36-45,47-55,80H,26-29,32-35H2,1-25H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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 3.80n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285704
PNG
(US10077289, Compound 12 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(34-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(33-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(35-39(6)7)64(88)77(22)52(36-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)29-28-31-47-30-26-27-32-68-47/h26-27,30,32,37-46,48-56,80H,25,28-29,31,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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 3.80n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285720
PNG
(US10077289, Compound 28 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H118N12O12/c1-25-49-64(88)74(18)47(17)63(87)75(19)51(35-39(4)5)60(84)73-54(42(10)11)67(91)76(20)50(34-38(2)3)59(83)70-45(15)58(82)71-46(16)62(86)77(21)52(36-40(6)7)65(89)78(22)53(37-41(8)9)66(90)79(23)55(43(12)13)68(92)80(24)56(61(85)72-49)57(81)44(14)30-26-27-31-48-32-28-29-33-69-48/h28-29,32-33,38-47,49-57,81H,25-27,30-31,34-37H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45?,46?,47-,49?,50?,51+,52?,53?,54?,55?,56-,57-/m1/s1
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 3.90n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285709
PNG
(US10077289, Compound 17 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnc(C)c2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C68H118N12O12/c1-26-49-64(88)74(19)47(18)63(87)75(20)51(33-38(4)5)60(84)73-54(41(10)11)67(91)76(21)50(32-37(2)3)59(83)70-45(16)58(82)71-46(17)62(86)77(22)52(34-39(6)7)65(89)78(23)53(35-40(8)9)66(90)79(24)55(42(12)13)68(92)80(25)56(61(85)72-49)57(81)43(14)28-27-29-48-30-31-69-44(15)36-48/h30-31,36-43,45-47,49-57,81H,26-29,32-35H2,1-25H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t43-,45?,46?,47-,49?,50?,51+,52?,53?,54?,55?,56-,57-/m1/s1
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 3.90n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285697
PNG
(US10077289, Compound 5 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2Cc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H116N14O12/c1-25-49-65(91)76(18)47(17)64(90)77(19)51(33-39(4)5)61(87)75-55(42(10)11)68(94)78(20)50(32-38(2)3)60(86)72-45(15)59(85)73-46(16)63(89)79(21)52(34-40(6)7)66(92)80(22)53(35-41(8)9)67(93)81(23)56(43(12)13)69(95)82(24)57(62(88)74-49)58(84)44(14)36-54-71-30-31-83(54)37-48-28-26-27-29-70-48/h26-31,38-47,49-53,55-58,84H,25,32-37H2,1-24H3,(H,72,86)(H,73,85)(H,74,88)(H,75,87)/t44-,45?,46?,47-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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 4.10n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285727
PNG
(US10077289, Compound 35 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SC)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H116N12O12S/c1-25-47-61(86)79(23)67(92-24)66(91)74(18)49(34-38(4)5)58(83)72-52(41(10)11)64(89)73(17)48(33-37(2)3)57(82)69-44(15)56(81)70-45(16)60(85)75(19)50(35-39(6)7)62(87)76(20)51(36-40(8)9)63(88)77(21)53(42(12)13)65(90)78(22)54(59(84)71-47)55(80)43(14)29-28-31-46-30-26-27-32-68-46/h26-27,30,32,37-45,47-55,67,80H,25,28-29,31,33-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,47?,48?,49+,50?,51?,52?,53?,54-,55-,67-/m1/s1
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 4.40n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285693
PNG
(US10077289, Compound 2 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN2CCOCC2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H122N14O13/c1-25-49-65(91)75(18)48(17)64(90)76(19)51(35-40(4)5)61(87)74-55(43(10)11)68(94)77(20)50(34-39(2)3)60(86)71-46(15)59(85)72-47(16)63(89)78(21)52(36-41(6)7)66(92)79(22)53(37-42(8)9)67(93)80(23)56(44(12)13)69(95)81(24)57(62(88)73-49)58(84)45(14)38-54-70-26-27-83(54)29-28-82-30-32-96-33-31-82/h26-27,39-53,55-58,84H,25,28-38H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/t45-,46?,47?,48-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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 4.60n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285695
PNG
(US10077289, Compound 4 | [(2S,3R,4R)-5-(1-(N,N-Dim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H120N14O12/c1-27-47-63(89)74(20)46(17)62(88)75(21)49(33-38(4)5)59(85)72-53(41(10)11)66(92)76(22)48(32-37(2)3)58(84)69-44(15)57(83)70-45(16)61(87)77(23)50(34-39(6)7)64(90)78(24)51(35-40(8)9)65(91)79(25)54(42(12)13)67(93)80(26)55(60(86)71-47)56(82)43(14)36-52-68-28-29-81(52)31-30-73(18)19/h28-29,37-51,53-56,82H,27,30-36H2,1-26H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/t43-,44?,45?,46-,47?,48?,49+,50?,51?,53?,54?,55-,56-/m1/s1
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 5.10n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285698
PNG
(US10077289, Compound 6 | [(2S,3R,4R)-3-Hydroxy-5-(...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCCO)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H117N13O13/c1-25-46-62(88)72(18)45(17)61(87)73(19)48(32-37(4)5)58(84)71-52(40(10)11)65(91)74(20)47(31-36(2)3)57(83)68-43(15)56(82)69-44(16)60(86)75(21)49(33-38(6)7)63(89)76(22)50(34-39(8)9)64(90)77(23)53(41(12)13)66(92)78(24)54(59(85)70-46)55(81)42(14)35-51-67-27-29-79(51)28-26-30-80/h27,29,36-50,52-55,80-81H,25-26,28,30-35H2,1-24H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/t42-,43?,44?,45-,46?,47?,48+,49?,50?,52?,53?,54-,55-/m1/s1
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 5.10n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285711
PNG
(US10077289, Compound 19 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cn3CCCCc3n2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H121N13O12/c1-25-49-65(90)75(18)47(17)64(89)76(19)51(34-39(4)5)61(86)74-55(42(10)11)68(93)77(20)50(33-38(2)3)60(85)70-45(15)59(84)71-46(16)63(88)78(21)52(35-40(6)7)66(91)79(22)53(36-41(8)9)67(92)80(23)56(43(12)13)69(94)81(24)57(62(87)73-49)58(83)44(14)29-28-30-48-37-82-32-27-26-31-54(82)72-48/h37-47,49-53,55-58,83H,25-36H2,1-24H3,(H,70,85)(H,71,84)(H,73,87)(H,74,86)/t44-,45?,46?,47-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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 5.40n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285703
PNG
(US10077289, Compound 11 | [(2S,3R,4S)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cccnc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H116N12O12/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(33-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(32-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(34-39(6)7)64(88)77(22)52(35-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)28-26-29-47-30-27-31-68-36-47/h27,30-31,36-46,48-56,80H,25-26,28-29,32-35H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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 5.60n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285699
PNG
(US10077289, Compound 7 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCc2cccnc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C70H118N14O12/c1-25-50-66(92)77(18)48(17)65(91)78(19)52(34-40(4)5)62(88)76-56(43(10)11)69(95)79(20)51(33-39(2)3)61(87)73-46(15)60(86)74-47(16)64(90)80(21)53(35-41(6)7)67(93)81(22)54(36-42(8)9)68(94)82(23)57(44(12)13)70(96)83(24)58(63(89)75-50)59(85)45(14)37-55-72-30-32-84(55)31-28-49-27-26-29-71-38-49/h26-27,29-30,32,38-48,50-54,56-59,85H,25,28,31,33-37H2,1-24H3,(H,73,87)(H,74,86)(H,75,89)(H,76,88)/t45-,46?,47?,48-,50?,51?,52+,53?,54?,56?,57?,58-,59-/m1/s1
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 5.60n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285729
PNG
(US10077289, Compound 37 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C67H116N12O13/c1-25-48-63(87)73(18)46(17)62(86)74(19)50(33-38(4)5)59(83)72-53(41(10)11)66(90)75(20)49(32-37(2)3)58(82)69-44(15)57(81)70-45(16)61(85)76(21)51(34-39(6)7)64(88)77(22)52(35-40(8)9)65(89)78(23)54(42(12)13)67(91)79(24)55(60(84)71-48)56(80)43(14)28-31-92-36-47-26-29-68-30-27-47/h26-27,29-30,37-46,48-56,80H,25,28,31-36H2,1-24H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t43-,44?,45?,46-,48?,49?,50+,51?,52?,53?,54?,55-,56-/m1/s1
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 5.60n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285712
PNG
(US10077289, Compound 20 | [(2S,3R,4R)-3-Hydroxy-7-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cn(C)cn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(31-37(4)5)58(83)71-52(40(10)11)65(90)75(21)48(30-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)50(32-38(6)7)63(88)77(23)51(33-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-47)55(80)42(14)28-27-29-46-34-72(18)35-67-46/h34-45,47-55,80H,26-33H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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 5.70n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285719
PNG
(US10077289, Compound 27 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cnn(C)c2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H117N13O12/c1-26-47-62(87)73(19)45(17)61(86)74(20)49(31-37(4)5)58(83)71-52(40(10)11)65(90)75(21)48(30-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)50(32-38(6)7)63(88)77(23)51(33-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-47)55(80)42(14)28-27-29-46-34-67-72(18)35-46/h34-45,47-55,80H,26-33H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,47?,48?,49+,50?,51?,52?,53?,54-,55-/m1/s1
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 6.80n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285702
PNG
(US10077289, Compound 10 | [(2S,3R,4R)-1-(1H-Benzim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
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 7.10n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285700
PNG
(US10077289, Compound 8 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCC(F)(F)F)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H114F3N13O12/c1-25-45-61(90)75(18)44(17)60(89)76(19)47(31-36(4)5)57(86)74-51(39(10)11)64(93)77(20)46(30-35(2)3)56(85)71-42(15)55(84)72-43(16)59(88)78(21)48(32-37(6)7)62(91)79(22)49(33-38(8)9)63(92)80(23)52(40(12)13)65(94)81(24)53(58(87)73-45)54(83)41(14)34-50-70-27-29-82(50)28-26-66(67,68)69/h27,29,35-49,51-54,83H,25-26,28,30-34H2,1-24H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,51?,52?,53-,54-/m1/s1
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 7.40n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285728
PNG
(US10077289, Compound 36 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCOc2ncccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C65H113N13O13/c1-25-45-60(86)72(18)44(17)59(85)73(19)47(32-36(4)5)56(82)71-50(39(10)11)63(89)74(20)46(31-35(2)3)55(81)68-42(15)54(80)69-43(16)58(84)75(21)48(33-37(6)7)61(87)76(22)49(34-38(8)9)62(88)77(23)51(40(12)13)64(90)78(24)52(57(83)70-45)53(79)41(14)27-30-91-65-66-28-26-29-67-65/h26,28-29,35-53,79H,25,27,30-34H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)/t41-,42?,43?,44-,45?,46?,47+,48?,49?,50?,51?,52-,53-/m1/s1
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 7.70n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285724
PNG
(US10077289, Compound 32 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ncccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C65H113N13O12/c1-24-45-61(86)72(17)35-51(79)73(18)46(31-36(2)3)58(83)71-52(40(10)11)64(89)74(19)47(32-37(4)5)57(82)68-43(15)56(81)69-44(16)60(85)75(20)48(33-38(6)7)62(87)76(21)49(34-39(8)9)63(88)77(22)53(41(12)13)65(90)78(23)54(59(84)70-45)55(80)42(14)27-25-28-50-66-29-26-30-67-50/h26,29-30,36-49,52-55,80H,24-25,27-28,31-35H2,1-23H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45?,46+,47?,48?,49?,52?,53?,54-,55-/m1/s1
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 8.30n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285694
PNG
(US10077289, Compound 3 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN2CCCC2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C69H122N14O12/c1-25-49-65(91)75(18)48(17)64(90)76(19)51(35-40(4)5)61(87)74-55(43(10)11)68(94)77(20)50(34-39(2)3)60(86)71-46(15)59(85)72-47(16)63(89)78(21)52(36-41(6)7)66(92)79(22)53(37-42(8)9)67(93)80(23)56(44(12)13)69(95)81(24)57(62(88)73-49)58(84)45(14)38-54-70-28-31-83(54)33-32-82-29-26-27-30-82/h28,31,39-53,55-58,84H,25-27,29-30,32-38H2,1-24H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/t45-,46?,47?,48-,49?,50?,51+,52?,53?,55?,56?,57-,58-/m1/s1
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 8.60n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285723
PNG
(US10077289, Compound 31 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cccnc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H114N12O12/c1-24-47-62(86)72(17)36-52(79)73(18)48(31-37(2)3)59(83)71-53(41(10)11)65(89)74(19)49(32-38(4)5)58(82)68-44(15)57(81)69-45(16)61(85)75(20)50(33-39(6)7)63(87)76(21)51(34-40(8)9)64(88)77(22)54(42(12)13)66(90)78(23)55(60(84)70-47)56(80)43(14)27-25-28-46-29-26-30-67-35-46/h26,29-30,35,37-45,47-51,53-56,80H,24-25,27-28,31-34,36H2,1-23H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t43-,44?,45?,47?,48+,49?,50?,51?,53?,54?,55-,56-/m1/s1
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 9.5n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285721
PNG
(US10077289, Compound 29 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccccn2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H114N12O12/c1-24-47-62(86)72(17)36-52(79)73(18)48(32-37(2)3)59(83)71-53(41(10)11)65(89)74(19)49(33-38(4)5)58(82)68-44(15)57(81)69-45(16)61(85)75(20)50(34-39(6)7)63(87)76(21)51(35-40(8)9)64(88)77(22)54(42(12)13)66(90)78(23)55(60(84)70-47)56(80)43(14)28-27-30-46-29-25-26-31-67-46/h25-26,29,31,37-45,47-51,53-56,80H,24,27-28,30,32-36H2,1-23H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t43-,44?,45?,47?,48+,49?,50?,51?,53?,54?,55-,56-/m1/s1
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 11n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285718
PNG
(US10077289, Compound 26 | [(2S,3R,4R)-3-Hydroxy-7-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2nccn2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H117N13O12/c1-26-46-62(87)73(19)45(17)61(86)74(20)48(33-37(4)5)58(83)71-52(40(10)11)65(90)75(21)47(32-36(2)3)57(82)68-43(15)56(81)69-44(16)60(85)76(22)49(34-38(6)7)63(88)77(23)50(35-39(8)9)64(89)78(24)53(41(12)13)66(91)79(25)54(59(84)70-46)55(80)42(14)28-27-29-51-67-30-31-72(51)18/h30-31,36-50,52-55,80H,26-29,32-35H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t42-,43?,44?,45-,46?,47?,48+,49?,50?,52?,53?,54-,55-/m1/s1
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 12.2n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285722
PNG
(US10077289, Compound 30 | [(2S,3R,4R)-3-Hydroxy-4-...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H114N12O12/c1-24-47-62(86)72(17)36-52(79)73(18)48(32-37(2)3)59(83)71-53(41(10)11)65(89)74(19)49(33-38(4)5)58(82)68-44(15)57(81)69-45(16)61(85)75(20)50(34-39(6)7)63(87)76(21)51(35-40(8)9)64(88)77(22)54(42(12)13)66(90)78(23)55(60(84)70-47)56(80)43(14)26-25-27-46-28-30-67-31-29-46/h28-31,37-45,47-51,53-56,80H,24-27,32-36H2,1-23H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/t43-,44?,45?,47?,48+,49?,50?,51?,53?,54?,55-,56-/m1/s1
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 14n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))		BDBM285692
PNG
(US10077289, Compound 1 | [(2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C64H113N13O12/c1-26-44-60(85)71(19)43(17)59(84)72(20)46(30-35(4)5)56(81)69-50(38(10)11)63(88)73(21)45(29-34(2)3)55(80)66-41(15)54(79)67-42(16)58(83)74(22)47(31-36(6)7)61(86)75(23)48(32-37(8)9)62(87)76(24)51(39(12)13)64(89)77(25)52(57(82)68-44)53(78)40(14)33-49-65-27-28-70(49)18/h27-28,34-48,50-53,78H,26,29-33H2,1-25H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/t40-,41?,42?,43-,44?,45?,46+,47?,48?,50?,51?,52-,53-/m1/s1
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 15n/an/an/an/an/an/a7.8n/a



Allergan, Inc.

US Patent


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

US Patent US10077289 (2018)


BindingDB Entry DOI: 10.7270/Q25B04JF
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Staphylococcus aureus)		BDBM18131
PNG
(SB-243545 | butyl (2S)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)OCCCC)[C@H](O)[C@](O)(CO)[C@@H](O)CN1O |r|
Show InChI InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1
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n/an/a 0.200n/an/an/an/a7.937



GSK



Assay Description
The concentration of inhibitor which results in 50% inhibition (IC50) of enzyme activity was determined by preincubating recombinant S. aureus TyrRS ...

Protein Sci 10: 2008-16 (2001)


Article DOI: 10.1110/ps.18001
BindingDB Entry DOI: 10.7270/Q2NG4NXT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine--tRNA ligase, cytoplasmic


(Homo sapiens (Human))		BDBM18128
PNG
((2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamid...)
Show SMILES [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O)[C@H](O)[C@]2(O)CO[C@@H]([C@@H]2O)N1O |r|
Show InChI InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase

Bioorg Med Chem Lett 11: 2499-502 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89BPK
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Staphylococcus aureus)		BDBM18128
PNG
((2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamid...)
Show SMILES [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O)[C@H](O)[C@]2(O)CO[C@@H]([C@@H]2O)N1O |r|
Show InChI InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/m0/s1
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n/an/a 1n/an/an/an/a7.937



GSK



Assay Description
The concentration of inhibitor which results in 50% inhibition (IC50) of enzyme activity was determined by preincubating recombinant S. aureus TyrRS ...

Protein Sci 10: 2008-16 (2001)


Article DOI: 10.1110/ps.18001
BindingDB Entry DOI: 10.7270/Q2NG4NXT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine--tRNA ligase


(Staphylococcus aureus)		BDBM18130
PNG
((2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamid...)
Show SMILES [H][C@]1([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O)[C@H](O)[C@](O)(CO)[C@@H](O)CN1O |r|
Show InChI InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1
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n/an/a 3n/an/an/an/a7.937



GSK



Assay Description
The concentration of inhibitor which results in 50% inhibition (IC50) of enzyme activity was determined by preincubating recombinant S. aureus TyrRS ...

Protein Sci 10: 2008-16 (2001)


Article DOI: 10.1110/ps.18001
BindingDB Entry DOI: 10.7270/Q2NG4NXT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50124821
PNG
(2-[3-(3,5-Dichloro-benzylamino)-propylamino]-1H-qu...)
Show SMILES Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2)nc2ccccc12
Show InChI InChI=1S/C19H19Cl2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222704
PNG
(CHEMBL345835)
Show SMILES CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1CC=C
Show InChI InChI=1S/C24H28IN3O2/c1-3-8-17-13-19(25)14-18(24(17)30-4-2)16-26-11-7-12-27-23-15-22(29)20-9-5-6-10-21(20)28-23/h3,5-6,9-10,13-15,26H,1,4,7-8,11-12,16H2,2H3,(H2,27,28,29)
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222701
PNG
(CHEMBL158051)
Show SMILES Clc1cc(Cl)c2OCCC(NCCCNc3cc(=O)c4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C21H21Cl2N3O2/c22-13-10-15-17(6-9-28-21(15)16(23)11-13)24-7-3-8-25-20-12-19(27)14-4-1-2-5-18(14)26-20/h1-2,4-5,10-12,17,24H,3,6-9H2,(H2,25,26,27)
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222699
PNG
(CHEMBL161300)
Show SMILES Oc1cc(NCCCNC2CCNc3c(Br)cc(Cl)cc23)nc2ccccc12
Show InChI InChI=1S/C21H22BrClN4O/c22-16-11-13(23)10-15-17(6-9-26-21(15)16)24-7-3-8-25-20-12-19(28)14-4-1-2-5-18(14)27-20/h1-2,4-5,10-12,17,24,26H,3,6-9H2,(H2,25,27,28)
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222700
PNG
(CHEMBL161864)
Show SMILES Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
Show InChI InChI=1S/C19H19Br2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222703
PNG
(CHEMBL160841)
Show SMILES Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)nc2ccccc12
Show InChI InChI=1S/C19H18Cl3N3O/c20-13-8-12(19(22)15(21)9-13)11-23-6-3-7-24-18-10-17(26)14-4-1-2-5-16(14)25-18/h1-2,4-5,8-10,23H,3,6-7,11H2,(H2,24,25,26)
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222702
PNG
(CHEMBL161347)
Show SMILES Oc1cc(NCCCNC2CCNc3c(Cl)cc(Br)cc23)nc2ccccc12
Show InChI InChI=1S/C21H22BrClN4O/c22-13-10-15-17(6-9-26-21(15)16(23)11-13)24-7-3-8-25-20-12-19(28)14-4-1-2-5-18(14)27-20/h1-2,4-5,10-12,17,24,26H,3,6-9H2,(H2,25,27,28)
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
Methionine--tRNA ligase


(Escherichia coli (strain K12))		BDBM50222705
PNG
(CHEMBL161312)
Show SMILES CCOc1c(I)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1
Show InChI InChI=1S/C21H23I2N3O2/c1-2-28-21-14(10-15(22)11-17(21)23)13-24-8-5-9-25-20-12-19(27)16-6-3-4-7-18(16)26-20/h3-4,6-7,10-12,24H,2,5,8-9,13H2,1H3,(H2,25,26,27)
PDB
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n/an/a<3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay

Bioorg Med Chem Lett 13: 665-8 (2003)


BindingDB Entry DOI: 10.7270/Q2KP81JD
More data for this
Ligand-Target Pair
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