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Compile Data Set for Download or QSAR

Found 13 hits from Enanta Pharmaceuticals   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
calcineurin


(HUMAN)
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 183n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123742
PNG
(CHEMBL412946 | Cyclosporin A analogue)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCSC)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/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn)


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123747
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CCOC(=O)\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CC)NC1=O)C(C)C
Show InChI InChI=1S/C64H113N11O14/c1-25-44-60(84)69(18)34-49(76)70(19)45(30-35(3)4)57(81)68-51(39(11)12)63(87)71(20)46(31-36(5)6)56(80)65-42(16)55(79)66-43(17)59(83)72(21)47(32-37(7)8)61(85)73(22)48(33-38(9)10)62(86)74(23)52(40(13)14)64(88)75(24)53(58(82)67-44)54(78)41(15)28-27-29-50(77)89-26-2/h27,29,35-48,51-54,78H,25-26,28,30-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b29-27+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123748
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C63H111N11O14/c1-25-43-59(83)68(17)33-48(75)69(18)44(29-34(2)3)56(80)67-50(38(10)11)62(86)70(19)45(30-35(4)5)55(79)64-41(15)54(78)65-42(16)58(82)71(20)46(31-36(6)7)60(84)72(21)47(32-37(8)9)61(85)73(22)51(39(12)13)63(87)74(23)52(57(81)66-43)53(77)40(14)27-26-28-49(76)88-24/h26,28,34-47,50-53,77H,25,27,29-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b28-26+/t40-,41-,42+,43-,44+,45-,46+,47+,50+,51-,52+,53-/m1/s1
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Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123744
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCCF)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/C64H112FN11O14/c1-24-44-60(85)70(17)34-49(77)71(18)45(30-35(2)3)57(82)69-51(39(10)11)63(88)72(19)46(31-36(4)5)56(81)66-42(15)55(80)67-43(16)59(84)73(20)47(32-37(6)7)61(86)74(21)48(33-38(8)9)62(87)75(22)52(40(12)13)64(89)76(23)53(58(83)68-44)54(79)41(14)26-25-27-50(78)90-29-28-65/h25,27,35-48,51-54,79H,24,26,28-34H2,1-23H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)/b27-25+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123738
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCOC)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/C64H113N11O15/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)90-34-89-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn)


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123741
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CCOC(=O)CCC[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CC)NC1=O)C(C)C
Show InChI InChI=1S/C64H115N11O14/c1-25-44-60(84)69(18)34-49(76)70(19)45(30-35(3)4)57(81)68-51(39(11)12)63(87)71(20)46(31-36(5)6)56(80)65-42(16)55(79)66-43(17)59(83)72(21)47(32-37(7)8)61(85)73(22)48(33-38(9)10)62(86)74(23)52(40(13)14)64(88)75(24)53(58(82)67-44)54(78)41(15)28-27-29-50(77)89-26-2/h35-48,51-54,78H,25-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123743
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C63H113N11O14/c1-25-43-59(83)68(17)33-48(75)69(18)44(29-34(2)3)56(80)67-50(38(10)11)62(86)70(19)45(30-35(4)5)55(79)64-41(15)54(78)65-42(16)58(82)71(20)46(31-36(6)7)60(84)72(21)47(32-37(8)9)61(85)73(22)51(39(12)13)63(87)74(23)52(57(81)66-43)53(77)40(14)27-26-28-49(76)88-24/h34-47,50-53,77H,25-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/t40-,41-,42+,43-,44+,45-,46+,47+,50+,51-,52+,53-/m1/s1
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n/an/a 890n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123746
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCCF)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/C64H114FN11O14/c1-24-44-60(85)70(17)34-49(77)71(18)45(30-35(2)3)57(82)69-51(39(10)11)63(88)72(19)46(31-36(4)5)56(81)66-42(15)55(80)67-43(16)59(84)73(20)47(32-37(6)7)61(86)74(21)48(33-38(8)9)62(87)75(22)52(40(12)13)64(89)76(23)53(58(83)68-44)54(79)41(14)26-25-27-50(78)90-29-28-65/h35-48,51-54,79H,24-34H2,1-23H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123738
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCOC)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/C64H113N11O15/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)90-34-89-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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n/an/a 1.92E+3n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MOM)


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123742
PNG
(CHEMBL412946 | Cyclosporin A analogue)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCSC)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/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
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n/an/a 2.15E+3n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MTM)


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123740
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(O)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H109N11O14/c1-24-42-58(83)67(17)32-47(74)68(18)43(28-33(2)3)55(80)66-49(37(10)11)61(86)69(19)44(29-34(4)5)54(79)63-40(15)53(78)64-41(16)57(82)70(20)45(30-35(6)7)59(84)71(21)46(31-36(8)9)60(85)72(22)50(38(12)13)62(87)73(23)51(56(81)65-42)52(77)39(14)26-25-27-48(75)76/h25,27,33-46,49-52,77H,24,26,28-32H2,1-23H3,(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,75,76)/b27-25+/t39-,40-,41+,42-,43+,44-,45+,46+,49+,50-,51+,52-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair
calcineurin


(HUMAN)
BDBM50123739
PNG
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)
Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCSC)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/C64H115N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h35-48,51-54,78H,25-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
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UniChem

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PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Enanta Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay


J Med Chem 46: 674-6 (2003)


Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM
More data for this
Ligand-Target Pair