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Compile Data Set for Download or QSAR

Found 341 hits with Last Name = 'jones' and Initial = 'ad'   
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
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)

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


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

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


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

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


(Homo sapiens (Human))
BDBM285701
PNG
(US10077289, Compound 9 | [(2S,3R,4R)-1-(1H-Benzimi...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C67H113N13O12/c1-25-45-63(88)74(18)44(17)62(87)75(19)49(31-36(4)5)59(84)73-53(39(10)11)66(91)76(20)48(30-35(2)3)58(83)68-42(15)57(82)69-43(16)61(86)77(21)50(32-37(6)7)64(89)78(22)51(33-38(8)9)65(90)79(23)54(40(12)13)67(92)80(24)55(60(85)72-45)56(81)41(14)34-52-70-46-28-26-27-29-47(46)71-52/h26-29,35-45,48-51,53-56,81H,25,30-34H2,1-24H3,(H,68,83)(H,69,82)(H,70,71)(H,72,85)(H,73,84)/t41-,42-,43+,44-,45-,48-,49+,50-,51-,53-,54-,55-,56-/m1/s1
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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)

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


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

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


(Homo sapiens (Human))
BDBM285725
PNG
(US10077289, Compound 33 | [2S,3R,4R)-3-Hydroxy-4-m...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COC)N(C)C1=O)C(C)C
Show InChI InChI=1S/C68H118N12O13/c1-25-48-63(87)78(21)53(37-93-24)66(90)74(17)50(34-39(4)5)60(84)73-54(42(10)11)67(91)75(18)49(33-38(2)3)59(83)70-45(15)58(82)71-46(16)62(86)76(19)51(35-40(6)7)64(88)77(20)52(36-41(8)9)65(89)79(22)55(43(12)13)68(92)80(23)56(61(85)72-48)57(81)44(14)27-26-28-47-29-31-69-32-30-47/h29-32,38-46,48-57,81H,25-28,33-37H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)/t44-,45?,46?,48?,49?,50+,51?,52?,53-,54?,55?,56-,57-/m1/s1
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3.10n/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)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

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


(Homo sapiens (Human))
BDBM285702
PNG
(US10077289, Compound 10 | [(2S,3R,4R)-1-(1H-Benzim...)
Show SMILES CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3ccccc3[nH]2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C66H111N13O12/c1-24-44-62(87)73(17)34-52(80)74(18)47(29-35(2)3)59(84)72-53(39(10)11)65(90)75(19)48(30-36(4)5)58(83)67-42(15)57(82)68-43(16)61(86)76(20)49(31-37(6)7)63(88)77(21)50(32-38(8)9)64(89)78(22)54(40(12)13)66(91)79(23)55(60(85)71-44)56(81)41(14)33-51-69-45-27-25-26-28-46(45)70-51/h25-28,35-44,47-50,53-56,81H,24,29-34H2,1-23H3,(H,67,83)(H,68,82)(H,69,70)(H,71,85)(H,72,84)/t41-,42-,43+,44-,47+,48-,49-,50-,53-,54-,55-,56-/m1/s1
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Allergan, Inc.

US Patent


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


US Patent US10077289 (2018)

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


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

US Patent


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


US Patent US10077289 (2018)

More data for this
Ligand-Target Pair
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
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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Allergan, Inc.

US Patent


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


US Patent US10077289 (2018)

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


(Homo sapiens (Human))
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
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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Allergan, Inc.

US Patent


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


US Patent US10077289 (2018)

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


(Homo sapiens (Human))
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
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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Allergan, Inc.

US Patent


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


US Patent US10077289 (2018)

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


(Homo sapiens (Human))
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
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)

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
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)

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
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)

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
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)

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
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)

More data for this
Ligand-Target Pair
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92766
PNG
(PDF inhibitor, compound 8)
Show SMILES Cc1ccccc1Nc1nc(nc(n1)N1CCN(CC1)c1ccccc1Cl)N1CSC[C@H]1COCC(=O)NO
Show InChI InChI=1S/C26H31ClN8O3S/c1-18-6-2-4-8-21(18)28-24-29-25(34-12-10-33(11-13-34)22-9-5-3-7-20(22)27)31-26(30-24)35-17-39-16-19(35)14-38-15-23(36)32-37/h2-9,19,37H,10-17H2,1H3,(H,32,36)(H,28,29,30,31)/t19-/m1/s1
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53.7n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92761
PNG
(PDF inhibitor, compound 3)
Show SMILES CNC(=O)[C@@H]1CSCN1c1nc(Nc2c(C)cccc2C(=O)NC)nc(n1)N1CCN(CC1)c1ccccc1Cl
Show InChI InChI=1S/C27H32ClN9O2S/c1-17-7-6-8-18(23(38)29-2)22(17)31-25-32-26(34-27(33-25)37-16-40-15-21(37)24(39)30-3)36-13-11-35(12-14-36)20-10-5-4-9-19(20)28/h4-10,21H,11-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,32,33,34)/t21-/m0/s1
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117n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92764
PNG
(PDF inhibitor, compound 6)
Show SMILES CNC(=O)c1cccc(C)c1Nc1nc(nc(n1)N1CCN(CC1)c1ccccc1Cl)N1CSC[C@H]1COCC(=O)NO
Show InChI InChI=1S/C28H34ClN9O4S/c1-18-6-5-7-20(25(40)30-2)24(18)31-26-32-27(37-12-10-36(11-13-37)22-9-4-3-8-21(22)29)34-28(33-26)38-17-43-16-19(38)14-42-15-23(39)35-41/h3-9,19,41H,10-17H2,1-2H3,(H,30,40)(H,35,39)(H,31,32,33,34)/t19-/m1/s1
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213n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92760
PNG
(PDF inhibitor, compound 2)
Show SMILES CNC(=O)c1cccc(C)c1Nc1nc(nc(n1)N1CCN(CC1)c1ccccc1Cl)N1CSC[C@H]1C(=O)NCC(=O)NO
Show InChI InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1
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334n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92765
PNG
(PDF inhibitor, compound 7)
Show SMILES Cc1ccccc1Nc1nc(nc(n1)N1CCN(CC1)c1ccccc1Cl)N1CSC[C@H]1C(=O)NCC(=O)NO
Show InChI InChI=1S/C26H30ClN9O3S/c1-17-6-2-4-8-19(17)29-24-30-25(35-12-10-34(11-13-35)20-9-5-3-7-18(20)27)32-26(31-24)36-16-40-15-21(36)23(38)28-14-22(37)33-39/h2-9,21,39H,10-16H2,1H3,(H,28,38)(H,33,37)(H,29,30,31,32)/t21-/m0/s1
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650n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92759
PNG
(PDF inhibitor, compound 1)
Show SMILES CCCCC[C@H](CN(O)C=O)C(=O)NNc1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C14H20F3N5O3/c1-2-3-4-5-10(8-22(25)9-23)12(24)20-21-13-18-7-6-11(19-13)14(15,16)17/h6-7,9-10,25H,2-5,8H2,1H3,(H,20,24)(H,18,19,21)/t10-/m1/s1
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6.31E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92762
PNG
(PDF inhibitor, compound 4)
Show SMILES OC(CCNC(=O)c1cccc(Cl)c1Cl)C=O
Show InChI InChI=1S/C11H11Cl2NO3/c12-9-3-1-2-8(10(9)13)11(17)14-5-4-7(16)6-15/h1-3,6-7,16H,4-5H2,(H,14,17)
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2.59E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
Peptide Deformylase


(Streptococcus pneumoniae (strain ATCC BAA-255 / R6...)
BDBM92763
PNG
(PDF inhibitor, compound 5)
Show SMILES ON(CCOc1cccc(Cl)c1Cl)C=O
Show InChI InChI=1S/C9H9Cl2NO3/c10-7-2-1-3-8(9(7)11)15-5-4-12(14)6-13/h1-3,6,14H,4-5H2
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3.17E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
Binding assay using PDF inhibitors.


Biochemistry 50: 6642-54 (2011)


Article DOI: 10.1021/bi200655g
BindingDB Entry DOI: 10.7270/Q2MS3RBV
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50402939
PNG
(CHEMBL2206219)
Show SMILES Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc12
Show InChI InChI=1S/C24H26N6O2/c1-29-21-5-3-2-4-20(21)28-24(29)27-18-6-8-19(9-7-18)32-23-22(25-12-13-26-23)30-14-10-17(16-31)11-15-30/h2-9,12-13,17,31H,10-11,14-16H2,1H3,(H,27,28)
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n/an/a 0.0560n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay


Bioorg Med Chem Lett 22: 7371-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.078
BindingDB Entry DOI: 10.7270/Q2GB257C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50402943
PNG
(CHEMBL2206215)
Show SMILES OCC1CCN(CC1)c1cnccc1Oc1ccc(Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C24H25N5O2/c30-16-17-10-13-29(14-11-17)22-15-25-12-9-23(22)31-19-7-5-18(6-8-19)26-24-27-20-3-1-2-4-21(20)28-24/h1-9,12,15,17,30H,10-11,13-14,16H2,(H2,26,27,28)
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n/an/a 0.0750n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay


Bioorg Med Chem Lett 22: 7371-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.078
BindingDB Entry DOI: 10.7270/Q2GB257C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50402940
PNG
(CHEMBL2206218)
Show SMILES OCC1CCN(CC1)c1nccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C23H24N6O2/c30-15-16-9-13-29(14-10-16)21-22(25-12-11-24-21)31-18-7-5-17(6-8-18)26-23-27-19-3-1-2-4-20(19)28-23/h1-8,11-12,16,30H,9-10,13-15H2,(H2,26,27,28)
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n/an/a 0.0920n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay


Bioorg Med Chem Lett 22: 7371-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.078
BindingDB Entry DOI: 10.7270/Q2GB257C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50402944
PNG
(CHEMBL2206214)
Show SMILES OCC1CCN(CC1)c1ncccc1Oc1ccc(Nc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)
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n/an/a 0.0970n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay


Bioorg Med Chem Lett 22: 7371-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.078
BindingDB Entry DOI: 10.7270/Q2GB257C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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