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Compile Data Set for Download or QSAR

Found 411 hits of ic50 data for polymerid = 2390,2391,50000503,50004668,50006096,5329   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064365
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)N(C)CCc2ccccc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C54H82N2O13/c1-11-40-26-33(2)25-34(3)27-46(65-9)50-47(66-10)29-36(5)54(63,69-50)51(60)52(61)56-23-16-15-19-41(56)53(62)68-49(37(6)42(57)31-43(40)58)35(4)28-39-20-21-44(45(30-39)64-8)67-32-48(59)55(7)24-22-38-17-13-12-14-18-38/h12-14,17-18,26,28,34,36-37,39-42,44-47,49-50,57,63H,11,15-16,19-25,27,29-32H2,1-10H3/b33-26+,35-28+/t34-,36+,37+,39?,40+,41-,42-,44+,45+,46-,47-,49+,50+,54+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 0.450n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against binding to FKBP12

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064373
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(N)=O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C45H72N2O13/c1-10-31-18-25(2)17-26(3)19-37(56-8)41-38(57-9)21-28(5)45(54,60-41)42(51)43(52)47-16-12-11-13-32(47)44(53)59-40(29(6)33(48)23-34(31)49)27(4)20-30-14-15-35(36(22-30)55-7)58-24-39(46)50/h18,20,26,28-33,35-38,40-41,48,54H,10-17,19,21-24H2,1-9H3,(H2,46,50)/b25-18+,27-20+/t26-,28+,29+,30?,31+,32-,33-,35+,36+,37-,38-,40+,41+,45+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to compete with immobilized FK506 for binding to biotinylated FK506 binding protein 12 in a competitive ...

Bioorg Med Chem Lett 9: 459-62 (1999)


BindingDB Entry DOI: 10.7270/Q23N23WR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287769
PNG
(17-ethyl-1,14,20-trihydroxy-12-[2-(4-hydroxy-3-met...)
Show SMILES CC[C@@H]1\C=C(C)\[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C42H67NO13/c1-10-28-18-22(2)35(47)26(6)37(54-9)38-34(53-8)19-24(4)42(51,56-38)39(48)40(49)43-16-12-11-13-29(43)41(50)55-36(25(5)31(45)21-32(28)46)23(3)17-27-14-15-30(44)33(20-27)52-7/h17-18,24-31,33-38,44-45,47,51H,10-16,19-21H2,1-9H3/b22-18+,23-17+/t24-,25-,26+,27+,28-,29+,30-,31+,33-,34+,35-,36-,37+,38+,42-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50082053
PNG
((E)-(1R,9S,12S,13R,17R,21S,23S,24R,25S,27R)-17-Eth...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)CCC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C43H69NO11/c1-10-31-20-25(2)19-26(3)21-36(52-8)39-37(53-9)23-29(6)43(50,55-39)40(47)41(48)44-18-12-11-13-32(44)42(49)54-38(27(4)14-16-33(31)45)28(5)22-30-15-17-34(46)35(24-30)51-7/h20,22,26-27,29-32,34-39,46,50H,10-19,21,23-24H2,1-9H3/b25-20+,28-22+/t26-,27+,29+,30-,31+,32-,34+,35+,36-,37-,38-,39+,43+/m0/s1
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n/an/a 0.770n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human FK506 binding protein 12

J Med Chem 42: 4456-61 (1999)


BindingDB Entry DOI: 10.7270/Q24J0DBT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287770
PNG
(17-allyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@@H](OC)[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C |t:46|
Show InChI InChI=1S/C43H67NO12/c1-10-13-30-19-24(2)18-25(3)38(54-9)39-36(53-8)21-27(5)43(51,56-39)40(48)41(49)44-17-12-11-14-31(44)42(50)55-37(28(6)33(46)23-34(30)47)26(4)20-29-15-16-32(45)35(22-29)52-7/h10,19-20,25,27-33,35-39,45-46,51H,1,11-18,21-23H2,2-9H3/b24-19+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37+,38-,39-,43+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064359
PNG
(1,18-Dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohex...)
Show SMILES [H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:32,51,t:47,49|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50086083
PNG
(1-[2-(3,4,5-Trimethoxy-phenyl)-pent-4-enoyl]-piper...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.

J Med Chem 43: 1135-42 (2000)


BindingDB Entry DOI: 10.7270/Q2057F45
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287766
PNG
(17-ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C42H67NO12/c1-10-29-18-23(2)17-24(3)37(53-9)38-35(52-8)20-26(5)42(50,55-38)39(47)40(48)43-16-12-11-13-30(43)41(49)54-36(27(6)32(45)22-33(29)46)25(4)19-28-14-15-31(44)34(21-28)51-7/h18-19,24,26-32,34-38,44-45,50H,10-17,20-22H2,1-9H3/b23-18+,25-19+/t24-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36+,37-,38-,42+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50068561
PNG
((16E,24E,26E,28E)-1,18-Dihydroxy-12-[2-(4-hydroxy-...)
Show SMILES CO[C@@H]1C[C@H](CC(C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3O[C@](O)([C@H](C)C[C@@H]3OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C52H81NO14/c1-30-17-13-12-14-18-31(2)41(62-8)29-45-44(64-10)26-36(7)52(61,67-45)49(58)50(59)53-22-16-15-19-38(53)51(60)66-42(33(4)25-37-20-21-39(54)43(27-37)63-9)28-40(55)32(3)24-35(6)47(57)48(65-11)46(56)34(5)23-30/h12-14,17-18,24,30,32-34,36-39,41-45,47-48,54,57,61H,15-16,19-23,25-29H2,1-11H3/b14-12+,17-13+,31-18+,35-24+/t30-,32-,33?,34-,36-,37+,38+,39-,41+,42+,43-,44+,45-,47+,48+,52-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding afifnity to FK506 binding protein 12 with an ascomycin conjugate of alkaline phosphatase in a competition binding...

Bioorg Med Chem Lett 10: 1405-8 (2000)


BindingDB Entry DOI: 10.7270/Q2CV4GZH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50086090
PNG
(1-[2-(3,4,5-Trimethoxy-phenyl)-butyryl]-piperidine...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.

J Med Chem 43: 1135-42 (2000)


BindingDB Entry DOI: 10.7270/Q2057F45
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064361
PNG
(CHEMBL48863 | N-Cyclohexyl-2-{4-[2-(17-ethyl-1,14-...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)NC2CCCCC2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C51H82N2O13/c1-10-36-23-30(2)22-31(3)24-43(62-8)47-44(63-9)26-33(5)51(60,66-47)48(57)49(58)53-21-15-14-18-38(53)50(59)65-46(34(6)39(54)28-40(36)55)32(4)25-35-19-20-41(42(27-35)61-7)64-29-45(56)52-37-16-12-11-13-17-37/h23,25,31,33-39,41-44,46-47,54,60H,10-22,24,26-29H2,1-9H3,(H,52,56)/b30-23+,32-25+/t31-,33+,34+,35?,36+,38-,39-,41+,42+,43-,44-,46+,47+,51+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50068939
PNG
((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50068939
PNG
((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human FK506 binding protein 12

J Med Chem 42: 4456-61 (1999)


BindingDB Entry DOI: 10.7270/Q24J0DBT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50089437
PNG
(CHEMBL437064 | Rapamycin analogue)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)N(O)C(=O)Oc2ccccc2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C57H82N2O15/c1-34-18-12-10-13-19-35(2)45(59(69)56(67)72-42-20-14-11-15-21-42)32-43-25-23-40(7)57(68,74-43)53(64)54(65)58-27-17-16-22-44(58)55(66)73-48(37(4)30-41-24-26-46(60)49(31-41)70-8)33-47(61)36(3)29-39(6)51(63)52(71-9)50(62)38(5)28-34/h10-15,18-21,29,34,36-38,40-41,43-46,48-49,51-52,60,63,68-69H,16-17,22-28,30-33H2,1-9H3/b13-10+,18-12+,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,43+,44+,45+,46-,48+,49-,51-,52+,57-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding afifnity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphat...

Bioorg Med Chem Lett 10: 1405-8 (2000)


BindingDB Entry DOI: 10.7270/Q2CV4GZH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC |r,t:45|
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human FK506 binding protein 12

J Med Chem 42: 4456-61 (1999)


BindingDB Entry DOI: 10.7270/Q24J0DBT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064375
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)Nc2ccccn2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C50H75N3O13/c1-10-35-22-29(2)21-30(3)23-41(62-8)46-42(63-9)25-32(5)50(60,66-46)47(57)48(58)53-20-14-12-15-36(53)49(59)65-45(33(6)37(54)27-38(35)55)31(4)24-34-17-18-39(40(26-34)61-7)64-28-44(56)52-43-16-11-13-19-51-43/h11,13,16,19,22,24,30,32-37,39-42,45-46,54,60H,10,12,14-15,17-18,20-21,23,25-28H2,1-9H3,(H,51,52,56)/b29-22+,31-24+/t30-,32+,33+,34?,35+,36-,37-,39+,40+,41-,42-,45+,46+,50+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064355
PNG
((E)-(1R,9S,12S,13R,14S,17R,21S,23S,25S,27R)-17-All...)
Show SMILES CO[C@@H]1CC(CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC |t:45|
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31+,32-,33+,34-,36+,37-,38-,39+,40?,44+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287767
PNG
(17-ethyl-1,14,20-trihydroxy-22,24-dimethoxy-12-[2-...)
Show SMILES CC[C@@H]1\C=C(C)\[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccc3n(C)ccc3c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C51H74N2O13/c1-11-34-23-28(2)44(56)32(6)46(63-10)47-43(62-9)24-30(4)51(60,66-47)48(57)49(58)53-20-13-12-14-38(53)50(59)65-45(31(5)39(54)27-40(34)55)29(3)22-33-15-18-41(42(25-33)61-8)64-36-16-17-37-35(26-36)19-21-52(37)7/h16-17,19,21-23,26,30-34,38-39,41-47,54,56,60H,11-15,18,20,24-25,27H2,1-10H3/b28-23+,29-22+/t30-,31-,32+,33+,34-,38+,39+,41-,42-,43+,44-,45-,46+,47+,51-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064374
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)N(C)c2ccccc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C52H78N2O13/c1-11-37-24-31(2)23-32(3)25-44(63-9)48-45(64-10)27-34(5)52(61,67-48)49(58)50(59)54-22-16-15-19-39(54)51(60)66-47(35(6)40(55)29-41(37)56)33(4)26-36-20-21-42(43(28-36)62-8)65-30-46(57)53(7)38-17-13-12-14-18-38/h12-14,17-18,24,26,32,34-37,39-40,42-45,47-48,55,61H,11,15-16,19-23,25,27-30H2,1-10H3/b31-24+,33-26+/t32-,34+,35+,36?,37+,39-,40-,42+,43+,44-,45-,47+,48+,52+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50388300
PNG
(CHEMBL2058796)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC |r|
Show InChI InChI=1S/C36H43N3O9S2/c1-44-32-14-10-25(22-33(32)45-2)9-13-31(26-6-5-7-27(23-26)47-21-18-38-16-19-46-20-17-38)48-35(40)30-8-3-4-15-39(30)50(42,43)28-11-12-29-34(24-28)49-36(41)37-29/h5-7,10-12,14,22-24,30-31H,3-4,8-9,13,15-21H2,1-2H3,(H,37,41)/t30-,31+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 by competitive fluorescence polarization assay

J Med Chem 55: 4123-31 (2012)


Article DOI: 10.1021/jm201747c
BindingDB Entry DOI: 10.7270/Q2QJ7JCV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064351
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)Nc2ccncc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C50H75N3O13/c1-10-35-22-29(2)21-30(3)23-42(62-8)46-43(63-9)25-32(5)50(60,66-46)47(57)48(58)53-20-12-11-13-37(53)49(59)65-45(33(6)38(54)27-39(35)55)31(4)24-34-14-15-40(41(26-34)61-7)64-28-44(56)52-36-16-18-51-19-17-36/h16-19,22,24,30,32-35,37-38,40-43,45-46,54,60H,10-15,20-21,23,25-28H2,1-9H3,(H,51,52,56)/b29-22+,31-24+/t30-,32+,33+,34?,35+,37-,38-,40+,41+,42-,43-,45+,46+,50+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064350
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)Nc2cccnc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C50H75N3O13/c1-10-35-21-29(2)20-30(3)22-42(62-8)46-43(63-9)24-32(5)50(60,66-46)47(57)48(58)53-19-12-11-15-37(53)49(59)65-45(33(6)38(54)26-39(35)55)31(4)23-34-16-17-40(41(25-34)61-7)64-28-44(56)52-36-14-13-18-51-27-36/h13-14,18,21,23,27,30,32-35,37-38,40-43,45-46,54,60H,10-12,15-17,19-20,22,24-26,28H2,1-9H3,(H,52,56)/b29-21+,31-23+/t30-,32+,33+,34?,35+,37-,38-,40+,41+,42-,43-,45+,46+,50+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50075184
PNG
(28-O-methylrapamycin | CHEMBL140442)
Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C1/C)[C@H](C)C[C@@H](CCO)CCC(=O)OC |c:33,t:48,50,52|
Show InChI InChI=1S/C51H79NO14/c1-31-16-12-11-13-17-32(2)42(62-8)29-39-21-19-37(7)51(61,66-39)48(58)49(59)52-24-15-14-18-40(52)50(60)65-43(34(4)28-38(23-25-53)20-22-44(55)63-9)30-41(54)33(3)27-36(6)46(57)47(64-10)45(56)35(5)26-31/h11-13,16-17,27,31,33-35,37-40,42-43,46-47,53,57,61H,14-15,18-26,28-30H2,1-10H3/b13-11+,16-12+,32-17+,36-27+/t31-,33-,34-,35-,37-,38-,39+,40+,42+,43+,46-,47+,51-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to compete with immobilized FK506 for binding to biotinylated FK506 binding protein 12 in a competitive ...

Bioorg Med Chem Lett 9: 459-62 (1999)


BindingDB Entry DOI: 10.7270/Q23N23WR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287771
PNG
(17-ethyl-1,14-dihydroxy-22,24-dimethoxy-12-[2-[3-m...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccc3n(C)ccc3c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C51H74N2O12/c1-11-35-23-29(2)22-30(3)46(62-10)47-44(61-9)25-32(5)51(59,65-47)48(56)49(57)53-20-13-12-14-39(53)50(58)64-45(33(6)40(54)28-41(35)55)31(4)24-34-15-18-42(43(26-34)60-8)63-37-16-17-38-36(27-37)19-21-52(38)7/h16-17,19,21,23-24,27,30,32-35,39-40,42-47,54,59H,11-15,18,20,22,25-26,28H2,1-10H3/b29-23+,31-24+/t30-,32+,33+,34-,35+,39-,40-,42+,43+,44-,45+,46-,47-,51+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50086094
PNG
(1-[2-(3,4,5-Trimethoxy-phenyl)-pentanoyl]-piperidi...)
Show SMILES CCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C39H49NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h10,12-13,16,18,20-23,29-31H,7-9,11,14-15,17,19,24H2,1-6H3,(H,41,42)/t29-,30-,31?/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.

J Med Chem 43: 1135-42 (2000)


BindingDB Entry DOI: 10.7270/Q2057F45
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064353
PNG
(CHEMBL51516 | {4-[2-(17-Ethyl-1,14-dihydroxy-23,25...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(O)=O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C45H71NO14/c1-10-31-18-25(2)17-26(3)19-37(56-8)41-38(57-9)21-28(5)45(54,60-41)42(51)43(52)46-16-12-11-13-32(46)44(53)59-40(29(6)33(47)23-34(31)48)27(4)20-30-14-15-35(36(22-30)55-7)58-24-39(49)50/h18,20,26,28-33,35-38,40-41,47,54H,10-17,19,21-24H2,1-9H3,(H,49,50)/b25-18+,27-20+/t26-,28+,29+,30?,31+,32-,33-,35+,36+,37-,38-,40+,41+,45+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50086077
PNG
(1-[3-Cyclopropyl-2-(3,4,5-trimethoxy-phenyl)-propi...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C40H49NO11/c1-46-33-17-15-26(20-34(33)47-2)14-16-32(27-9-8-10-29(21-27)51-24-37(42)43)52-40(45)31-11-6-7-18-41(31)39(44)30(19-25-12-13-25)28-22-35(48-3)38(50-5)36(23-28)49-4/h8-10,15,17,20-23,25,30-32H,6-7,11-14,16,18-19,24H2,1-5H3,(H,42,43)/t30-,31-,32?/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.

J Med Chem 43: 1135-42 (2000)


BindingDB Entry DOI: 10.7270/Q2057F45
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287765
PNG
(17-ethyl-1,14-dihydroxy-12-[2-[4-(1H-5-indolyloxy)...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccc3[nH]ccc3c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C50H72N2O12/c1-10-34-22-28(2)21-29(3)45(61-9)46-43(60-8)24-31(5)50(58,64-46)47(55)48(56)52-20-12-11-13-38(52)49(57)63-44(32(6)39(53)27-40(34)54)30(4)23-33-14-17-41(42(25-33)59-7)62-36-15-16-37-35(26-36)18-19-51-37/h15-16,18-19,22-23,26,29,31-34,38-39,41-46,51,53,58H,10-14,17,20-21,24-25,27H2,1-9H3/b28-22+,30-23+/t29-,31+,32+,33-,34+,38-,39-,41+,42+,43-,44+,45-,46-,50+/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50132554
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C36H43NO9/c1-5-28(26-21-31(42-2)34(44-4)32(22-26)43-3)35(40)37-19-10-9-16-29(37)36(41)46-30(18-17-24-12-7-6-8-13-24)25-14-11-15-27(20-25)45-23-33(38)39/h6-8,11-15,20-22,28-30H,5,9-10,16-19,23H2,1-4H3,(H,38,39)/t28-,29-,30+/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12

Bioorg Med Chem Lett 13: 3181-4 (2003)


BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064352
PNG
(CHEMBL266912 | N-Benzyl-2-{4-[2-(17-ethyl-1,14-dih...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)N(C)Cc2ccccc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C53H80N2O13/c1-11-39-24-32(2)23-33(3)25-45(64-9)49-46(65-10)27-35(5)53(62,68-49)50(59)51(60)55-22-16-15-19-40(55)52(61)67-48(36(6)41(56)29-42(39)57)34(4)26-38-20-21-43(44(28-38)63-8)66-31-47(58)54(7)30-37-17-13-12-14-18-37/h12-14,17-18,24,26,33,35-36,38-41,43-46,48-49,56,62H,11,15-16,19-23,25,27-31H2,1-10H3/b32-24+,34-26+/t33-,35+,36+,38?,39+,40-,41-,43+,44+,45-,46-,48+,49+,53+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50086092
PNG
(1-[3-Methyl-2-(3,4,5-trimethoxy-phenyl)-butyryl]-p...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C(C)C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C39H49NO11/c1-24(2)36(27-21-33(47-5)37(49-7)34(22-27)48-6)38(43)40-18-9-8-13-29(40)39(44)51-30(26-11-10-12-28(20-26)50-23-35(41)42)16-14-25-15-17-31(45-3)32(19-25)46-4/h10-12,15,17,19-22,24,29-30,36H,8-9,13-14,16,18,23H2,1-7H3,(H,41,42)/t29-,30?,36-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.

J Med Chem 43: 1135-42 (2000)


BindingDB Entry DOI: 10.7270/Q2057F45
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50240523
PNG
(CHEMBL4084630)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)\C(O)[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:38|
Show InChI InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37?,38-,39-,43-/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



Amplyx Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay

Bioorg Med Chem Lett 27: 2465-2471 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.004
BindingDB Entry DOI: 10.7270/Q20G3N9G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50132550
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-propionyl]-...)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C37H45NO11/c1-23(26-20-32(45-4)35(47-6)33(21-26)46-5)36(41)38-17-8-7-12-28(38)37(42)49-29(25-10-9-11-27(19-25)48-22-34(39)40)15-13-24-14-16-30(43-2)31(18-24)44-3/h9-11,14,16,18-21,23,28-29H,7-8,12-13,15,17,22H2,1-6H3,(H,39,40)/t23-,28-,29+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12

Bioorg Med Chem Lett 13: 3181-4 (2003)


BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50132541
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12

Bioorg Med Chem Lett 13: 3181-4 (2003)


BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50132541
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12

Bioorg Med Chem Lett 13: 3181-4 (2003)


BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(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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n/an/a 8.78n/an/an/an/an/an/a



SCYNEXIS, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to cyclophilin B by ELISA

Bioorg Med Chem Lett 20: 6542-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.036
BindingDB Entry DOI: 10.7270/Q2M909NJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50064362
PNG
(CHEMBL299146 | {4-[2-(17-Ethyl-1,14-dihydroxy-23,2...)
Show SMILES CCOC(=O)CO[C@@H]1CCC(C[C@H]1OC)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC |t:51|
Show InChI InChI=1S/C47H75NO14/c1-11-33-20-27(3)19-28(4)21-39(57-9)43-40(58-10)23-30(6)47(55,62-43)44(52)45(53)48-18-14-13-15-34(48)46(54)61-42(31(7)35(49)25-36(33)50)29(5)22-32-16-17-37(38(24-32)56-8)60-26-41(51)59-12-2/h20,22,28,30-35,37-40,42-43,49,55H,11-19,21,23-26H2,1-10H3/b27-20+,29-22+/t28-,30+,31+,32?,33+,34-,35-,37+,38+,39-,40-,42+,43+,47+/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12

J Med Chem 41: 1764-76 (1998)


Article DOI: 10.1021/jm960066y
BindingDB Entry DOI: 10.7270/Q2319V0N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM50330185
PNG
(2-((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethyl...)
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](CC#N)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/C63H110N12O12/c1-24-26-27-41(15)53(77)52-57(81)66-43(25-2)58(82)69(17)34-49(76)70(18)45(30-35(3)4)56(80)68-50(39(11)12)62(86)71(19)46(31-36(5)6)55(79)65-42(16)54(78)67-44(28-29-64)59(83)72(20)47(32-37(7)8)60(84)73(21)48(33-38(9)10)61(85)74(22)51(40(13)14)63(87)75(52)23/h24,26,35-48,50-53,77H,25,27-28,30-34H2,1-23H3,(H,65,79)(H,66,81)(H,67,78)(H,68,80)/b26-24+/t41-,42+,43+,44-,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1
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n/an/a 9.45n/an/an/an/an/an/a



SCYNEXIS, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to cyclophilin B by ELISA

Bioorg Med Chem Lett 20: 6542-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.036
BindingDB Entry DOI: 10.7270/Q2M909NJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50240524
PNG
(CHEMBL4079603)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CCCC(=O)N1CC(C1)N1CCOCC1)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:53|
Show InChI InChI=1S/C52H83N3O14/c1-31-22-32(2)24-44(65-7)48-45(66-8)26-34(4)52(63,69-48)49(60)50(61)55-17-10-9-13-39(55)51(62)68-47(33(3)25-36-15-16-40(56)43(27-36)64-6)35(5)41(57)28-42(58)37(23-31)12-11-14-46(59)54-29-38(30-54)53-18-20-67-21-19-53/h23,25,32,34-41,43-45,47-48,56-57,63H,9-22,24,26-30H2,1-8H3/b31-23+,33-25+/t32-,34+,35+,36-,37+,39-,40+,41-,43+,44-,45-,47+,48+,52+/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Amplyx Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay

Bioorg Med Chem Lett 27: 2465-2471 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.004
BindingDB Entry DOI: 10.7270/Q20G3N9G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50172395
PNG
((1R,9S,12R,21S,22S,24S,27R)-1-Hydroxy-22-methoxy-1...)
Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C
Show InChI InChI=1S/C34H48N4O10/c1-21-13-15-24-18-27(46-4)22(2)47-29(40)20-37(3)28(39)19-35-31(42)25(16-14-23-10-6-5-7-11-23)36-32(43)26-12-8-9-17-38(26)33(44)30(41)34(21,45)48-24/h5-7,10-11,21-22,24-27,45H,8-9,12-20H2,1-4H3,(H,35,42)(H,36,43)/t21-,22+,24+,25-,26+,27+,34-/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against binding to FKBP12

J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50287768
PNG
(17-ethyl-1,14-dihydroxy-22,24-dimethoxy-12-[2-[3-m...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C48H71NO12/c1-10-34-23-28(2)22-29(3)43(58-9)44-41(57-8)25-31(5)48(55,61-44)45(52)46(53)49-21-15-14-18-36(49)47(54)60-42(32(6)37(50)27-38(34)51)30(4)24-33-19-20-39(40(26-33)56-7)59-35-16-12-11-13-17-35/h11-13,16-17,23-24,29,31-34,36-37,39-44,50,55H,10,14-15,18-22,25-27H2,1-9H3/b28-23+,30-24+/t29-,31+,32+,33-,34+,36-,37-,39+,40+,41-,42+,43-,44-,48+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.

Bioorg Med Chem Lett 6: 2193-2196 (1996)


Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B


(Homo sapiens (Human))		BDBM50323721
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(2-(...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)[C@H](SCCN(C)C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8)61(87)76(24)51(41(11)12)63(89)77(52)25/h27,29,37-53,65,79,91H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,65+/m1/s1
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n/an/a 10.3n/an/an/an/an/an/a



SCYNEXIS, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to cyclophilin B by ELISA

Bioorg Med Chem Lett 20: 6542-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.036
BindingDB Entry DOI: 10.7270/Q2M909NJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50240505
PNG
(CHEMBL4077559)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CCCC(=O)NCCN1CCOCC1)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:51|
Show InChI InChI=1S/C51H83N3O14/c1-31-24-32(2)26-43(64-7)47-44(65-8)28-34(4)51(62,68-47)48(59)49(60)54-18-10-9-13-38(54)50(61)67-46(33(3)27-36-15-16-39(55)42(29-36)63-6)35(5)40(56)30-41(57)37(25-31)12-11-14-45(58)52-17-19-53-20-22-66-23-21-53/h25,27,32,34-40,42-44,46-47,55-56,62H,9-24,26,28-30H2,1-8H3,(H,52,58)/b31-25+,33-27+/t32-,34+,35+,36-,37+,38-,39+,40-,42+,43-,44-,46+,47+,51+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Amplyx Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay

Bioorg Med Chem Lett 27: 2465-2471 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.004
BindingDB Entry DOI: 10.7270/Q20G3N9G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50240522
PNG
(CHEMBL4067946)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](OC(=O)N2CCN(C)CC2)[C@@H](C1)OC |r,c:38|
Show InChI InChI=1S/C49H79N3O13/c1-11-35-23-29(2)22-30(3)24-41(61-9)44-42(62-10)26-32(5)49(59,65-44)45(55)46(56)52-17-13-12-14-36(52)47(57)64-43(33(6)37(53)28-38(35)54)31(4)25-34-15-16-39(40(27-34)60-8)63-48(58)51-20-18-50(7)19-21-51/h23,25,30,32-37,39-44,53,59H,11-22,24,26-28H2,1-10H3/b29-23+,31-25+/t30-,32+,33+,34-,35+,36-,37-,39+,40+,41-,42-,43+,44+,49+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Amplyx Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay

Bioorg Med Chem Lett 27: 2465-2471 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.004
BindingDB Entry DOI: 10.7270/Q20G3N9G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50240521
PNG
(CHEMBL4095348)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CCCC(=O)N1CCN(Cc3ccccn3)CC1)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:56|
Show InChI InChI=1S/C55H84N4O13/c1-34-26-35(2)28-47(69-7)51-48(70-8)30-37(4)55(67,72-51)52(64)53(65)59-21-12-10-16-42(59)54(66)71-50(36(3)29-39-18-19-43(60)46(31-39)68-6)38(5)44(61)32-45(62)40(27-34)14-13-17-49(63)58-24-22-57(23-25-58)33-41-15-9-11-20-56-41/h9,11,15,20,27,29,35,37-40,42-44,46-48,50-51,60-61,67H,10,12-14,16-19,21-26,28,30-33H2,1-8H3/b34-27+,36-29+/t35-,37+,38+,39-,40+,42-,43+,44-,46+,47-,48-,50+,51+,55+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Amplyx Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay

Bioorg Med Chem Lett 27: 2465-2471 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.004
BindingDB Entry DOI: 10.7270/Q20G3N9G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50240525
PNG
(CHEMBL4070911)
Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CCCC(=O)N1CC(O)C1)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |r,c:47|
Show InChI InChI=1S/C48H76N2O14/c1-27-18-28(2)20-40(61-7)44-41(62-8)22-30(4)48(59,64-44)45(56)46(57)50-17-10-9-13-35(50)47(58)63-43(29(3)21-32-15-16-36(52)39(23-32)60-6)31(5)37(53)24-38(54)33(19-27)12-11-14-42(55)49-25-34(51)26-49/h19,21,28,30-37,39-41,43-44,51-53,59H,9-18,20,22-26H2,1-8H3/b27-19+,29-21+/t28-,30+,31+,32-,33+,35-,36+,37-,39+,40-,41-,43+,44+,48+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Amplyx Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay

Bioorg Med Chem Lett 27: 2465-2471 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.004
BindingDB Entry DOI: 10.7270/Q20G3N9G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50132558
PNG
((E)-(12S,13R,14S,17R,21S,23S,24R,25R,27R)-17-Ethyl...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2OC([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCCC2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C43H69NO11/c1-10-30-18-24(2)17-25(3)19-36(52-8)41-37(53-9)21-27(5)40(54-41)38(48)42(49)44-16-12-11-13-31(44)43(50)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)51-7/h18,20,25,27-33,35-37,39-41,45-46H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31?,32+,33-,35+,36-,37+,39+,40?,41+/m0/s1
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ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12

Bioorg Med Chem Lett 13: 3181-4 (2003)


BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50086078
PNG
(1-(2-Cyclohexyl-2-phenyl-acetyl)-piperidine-2-carb...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C2CCCCC2)c2ccccc2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C39H47NO8/c1-45-34-22-20-27(24-35(34)46-2)19-21-33(30-16-11-17-31(25-30)47-26-36(41)42)48-39(44)32-18-9-10-23-40(32)38(43)37(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3,5-6,11-13,16-17,20,22,24-25,29,32-33,37H,4,7-10,14-15,18-19,21,23,26H2,1-2H3,(H,41,42)/t32-,33?,37-/m0/s1
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ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.

J Med Chem 43: 1135-42 (2000)


BindingDB Entry DOI: 10.7270/Q2057F45
More data for this
Ligand-Target Pair
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