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Compile Data Set for Download or QSAR

Found 473 hits with Last Name = 'guo' and Initial = 'h'   
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 FKBP1A


(Homo sapiens (Human))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362366
PNG
(CHEMBL1939755)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C29H36N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-14,17-18,26-27H,2-7,15-16,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362363
PNG
(CHEMBL1939758)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCC3)ccc12 |r,c:12|
Show InChI InChI=1S/C28H34N4O4S/c1-20-7-10-23(11-8-20)37(35,36)32-16-13-29-28(34)26(32)18-27(33)30-25-6-4-5-22-17-21(9-12-24(22)25)19-31-14-2-3-15-31/h7-13,16-17,25-26H,2-6,14-15,18-19H2,1H3,(H,29,34)(H,30,33)/t25-,26-/m1/s1
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0.197n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272456
PNG
(2-((R)-3-oxo-1-tosyl-1,2,3,4-tetrahydroquinoxalin-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H36N4O5S/c1-22-9-12-24(13-10-22)42(39,40)36-28-8-4-3-7-27(28)34-32(38)29(36)20-31(37)33-26-15-18-41-30-19-23(11-14-25(26)30)21-35-16-5-2-6-17-35/h3-4,7-14,19,26,29H,2,5-6,15-18,20-21H2,1H3,(H,33,37)(H,34,38)/t26-,29-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362361
PNG
(CHEMBL1939760)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNCC(C)(C)C)ccc12 |r,c:12|
Show InChI InChI=1S/C29H38N4O4S/c1-20-8-11-23(12-9-20)38(36,37)33-15-14-31-28(35)26(33)17-27(34)32-25-7-5-6-22-16-21(10-13-24(22)25)18-30-19-29(2,3)4/h8-16,25-26,30H,5-7,17-19H2,1-4H3,(H,31,35)(H,32,34)/t25-,26-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362362
PNG
(CHEMBL1939759)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNC3CC3)ccc12 |r,c:12|
Show InChI InChI=1S/C27H32N4O4S/c1-18-5-10-22(11-6-18)36(34,35)31-14-13-28-27(33)25(31)16-26(32)30-24-4-2-3-20-15-19(7-12-23(20)24)17-29-21-8-9-21/h5-7,10-15,21,24-25,29H,2-4,8-9,16-17H2,1H3,(H,28,33)(H,30,32)/t24-,25-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113103
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C21H30N2O3/c1-4-21(2,3)18(24)20(26)23-15-9-13-17(23)19(25)22-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068597
PNG
(1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piper...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C36H43NO7/c1-41-31-24-28(25-32(42-2)34(31)43-3)33(38)35(39)37-23-11-10-22-30(37)36(40)44-29(20-12-18-26-14-6-4-7-15-26)21-13-19-27-16-8-5-9-17-27/h4-9,14-17,24-25,29-30H,10-13,18-23H2,1-3H3
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362364
PNG
(CHEMBL1939757)
Show SMILES CN(C)Cc1ccc2[C@@H](CCCc2c1)NC(=O)C[C@H]1N(C=CNC1=O)S(=O)(=O)c1ccc(C)cc1 |r,c:22|
Show InChI InChI=1S/C26H32N4O4S/c1-18-7-10-21(11-8-18)35(33,34)30-14-13-27-26(32)24(30)16-25(31)28-23-6-4-5-20-15-19(17-29(2)3)9-12-22(20)23/h7-15,23-24H,4-6,16-17H2,1-3H3,(H,27,32)(H,28,31)/t23-,24-/m1/s1
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1.25n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50362365
PNG
(CHEMBL1939756)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C=CNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN)ccc12 |r,c:12|
Show InChI InChI=1S/C24H28N4O4S/c1-16-5-8-19(9-6-16)33(31,32)28-12-11-26-24(30)22(28)14-23(29)27-21-4-2-3-18-13-17(15-25)7-10-20(18)21/h5-13,21-22H,2-4,14-15,25H2,1H3,(H,26,30)(H,27,29)/t21-,22-/m1/s1
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1.64n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068564
PNG
(1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carbox...)
Show SMILES CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C21H29NO4/c1-21(2,3)18(23)19(24)22-14-8-7-13-17(22)20(25)26-15-9-12-16-10-5-4-6-11-16/h4-6,10-11,17H,7-9,12-15H2,1-3H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068573
PNG
(1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic ...)
Show SMILES O=C(OC(CCCc1ccccc1)CCCc1ccccc1)C1CCCCN1C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C33H37NO4/c35-31(28-20-8-3-9-21-28)32(36)34-25-11-10-24-30(34)33(37)38-29(22-12-18-26-14-4-1-5-15-26)23-13-19-27-16-6-2-7-17-27/h1-9,14-17,20-21,29-30H,10-13,18-19,22-25H2
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068582
PNG
(1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carbox...)
Show SMILES CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C31H41NO4/c1-31(2,3)28(33)29(34)32-23-11-10-22-27(32)30(35)36-26(20-12-18-24-14-6-4-7-15-24)21-13-19-25-16-8-5-9-17-25/h4-9,14-17,26-27H,10-13,18-23H2,1-3H3
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116632
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc2ccccc2c1
Show InChI InChI=1S/C25H31NO3S/c1-4-25(2,3)22(27)23(28)26-15-7-12-21(26)24(29)30-16-8-9-18-13-14-19-10-5-6-11-20(19)17-18/h5-6,10-11,13-14,17,21H,4,7-9,12,15-16H2,1-3H3/t21-/m0/s1
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6n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116633
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H33NO3S/c1-4-27(2,3)24(29)25(30)28-18-11-16-23(28)26(31)32-19-17-22(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-23H,4,11,16-19H2,1-3H3/t23-/m0/s1
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7n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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7.5 -42.5n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
FK506 binding protein 12


(Gallus gallus)
BDBM50068610
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-19-12-11-17-24(29)27(32)33-20-18-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3
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8.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116636
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1
Show InChI InChI=1S/C20H28N2O3S/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116630
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc(OC)cc1
Show InChI InChI=1S/C22H31NO4S/c1-5-22(2,3)19(24)20(25)23-14-6-9-18(23)21(26)28-15-7-8-16-10-12-17(27-4)13-11-16/h10-13,18H,5-9,14-15H2,1-4H3/t18-/m0/s1
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8.90n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116631
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccccc1
Show InChI InChI=1S/C21H29NO3S/c1-4-21(2,3)18(23)19(24)22-14-8-13-17(22)20(25)26-15-9-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3/t17-/m0/s1
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11n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113058
PNG
(1-(Adamantan-1-ylcarbamoyl)-piperidine-2-carboxyli...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1 |TLB:24:25:29:23.22.28,THB:24:23:29:25.30.26,26:25:22:27.29.28,26:27:22:25.30.24|
Show InChI InChI=1S/C28H40N2O5/c1-33-23-9-8-22(25(15-23)34-2)6-5-11-35-26(31)24-7-3-4-10-30(24)27(32)29-28-16-19-12-20(17-28)14-21(13-19)18-28/h8-9,15,19-21,24H,3-7,10-14,16-18H2,1-2H3,(H,29,32)
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12n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116635
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCc1ccccc1
Show InChI InChI=1S/C20H27NO3S/c1-4-20(2,3)17(22)18(23)21-13-8-11-16(21)19(24)25-14-12-15-9-6-5-7-10-15/h5-7,9-10,16H,4,8,11-14H2,1-3H3/t16-/m0/s1
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12.2n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50289698
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCc1ccc(OC)cc1
Show InChI InChI=1S/C32H43NO5/c1-5-32(2,3)29(34)30(35)33-23-10-9-16-28(33)31(36)38-27(15-11-14-24-12-7-6-8-13-24)22-19-25-17-20-26(37-4)21-18-25/h6-8,12-13,17-18,20-21,27-28H,5,9-11,14-16,19,22-23H2,1-4H3
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068594
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C30H39NO4/c1-4-30(2,3)27(32)28(33)31-22-12-11-17-26(31)29(34)35-25(20-18-23-13-7-5-8-14-23)21-19-24-15-9-6-10-16-24/h5-10,13-16,25-26H,4,11-12,17-22H2,1-3H3
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113095
PNG
((S)-1-Phenylmethanesulfonyl-pyrrolidine-2-carboxyl...)
Show SMILES COc1ccc(CCCOC(=O)[C@@H]2CCCN2S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C22H27NO5S/c1-27-20-13-11-18(12-14-20)9-6-16-28-22(24)21-10-5-15-23(21)29(25,26)17-19-7-3-2-4-8-19/h2-4,7-8,11-14,21H,5-6,9-10,15-17H2,1H3/t21-/m0/s1
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22n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068591
PNG
(1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carbox...)
Show SMILES COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C23H33NO5/c1-23(2,3)20(25)21(26)24-15-7-5-10-19(24)22(27)29-16-8-6-9-17-11-13-18(28-4)14-12-17/h11-14,19H,5-10,15-16H2,1-4H3
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24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068589
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H37NO7/c1-7-25(2,3)22(27)23(28)26-13-9-8-12-18(26)24(29)33-14-10-11-17-15-19(30-4)21(32-6)20(16-17)31-5/h15-16,18H,7-14H2,1-6H3
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068572
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C32H43NO4/c1-4-32(2,3)29(34)30(35)33-24-12-11-23-28(33)31(36)37-27(21-13-19-25-15-7-5-8-16-25)22-14-20-26-17-9-6-10-18-26/h5-10,15-18,27-28H,4,11-14,19-24H2,1-3H3
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23319
PNG
(3,3-dimethyl-1-[(2S)-2-(5-phenylpentanoyl)pyrrolid...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1 |r|
Show InChI InChI=1S/C22H31NO3/c1-4-22(2,3)20(25)21(26)23-16-10-14-18(23)19(24)15-9-8-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
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30 -39.3n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113063
PNG
(1-(Adamantan-1-ylcarbamoyl)-piperidine-2-carboxyli...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC |TLB:24:25:29:23.22.28,THB:24:23:29:25.30.26,26:27:22:25.30.24,26:25:22:27.29.28|
Show InChI InChI=1S/C28H40N2O5/c1-33-24-9-8-19(15-25(24)34-2)6-5-11-35-26(31)23-7-3-4-10-30(23)27(32)29-28-16-20-12-21(17-28)14-22(13-20)18-28/h8-9,15,20-23H,3-7,10-14,16-18H2,1-2H3,(H,29,32)
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32n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113077
PNG
(1-Phenylmethanesulfonyl-piperidine-2-carboxylic ac...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc1OC
Show InChI InChI=1S/C24H31NO6S/c1-29-22-14-13-19(17-23(22)30-2)11-8-16-31-24(26)21-12-6-7-15-25(21)32(27,28)18-20-9-4-3-5-10-20/h3-5,9-10,13-14,17,21H,6-8,11-12,15-16,18H2,1-2H3
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47n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344115
PNG
(CHEMBL1777973 | N-((R)-6-(aminomethyl)-1,2,3,4-tet...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN)ccc12 |r|
Show InChI InChI=1S/C24H30N4O4S/c1-16-5-8-19(9-6-16)33(31,32)28-12-11-26-24(30)22(28)14-23(29)27-21-4-2-3-18-13-17(15-25)7-10-20(18)21/h5-10,13,21-22H,2-4,11-12,14-15,25H2,1H3,(H,26,30)(H,27,29)/t21-,22-/m1/s1
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60n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 1061-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.112
BindingDB Entry DOI: 10.7270/Q22J6CB2
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068596
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCCc1ccc(OC)cc1
Show InChI InChI=1S/C24H35NO5/c1-5-24(2,3)21(26)22(27)25-16-8-6-11-20(25)23(28)30-17-9-7-10-18-12-14-19(29-4)15-13-18/h12-15,20H,5-11,16-17H2,1-4H3
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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50116637
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H35NO3S/c1-4-28(2,3)25(30)26(31)29-19-12-11-17-24(29)27(32)33-20-18-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t24-/m0/s1
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86n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)


BindingDB Entry DOI: 10.7270/Q2416WC5
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113070
PNG
((S)-1-Cyclohexylthiocarbamoyl-pyrrolidine-2-carbox...)
Show SMILES COc1ccc(CCCOC(=O)[C@@H]2CCCN2C(=S)NC2CCCCC2)cc1OC
Show InChI InChI=1S/C23H34N2O4S/c1-27-20-13-12-17(16-21(20)28-2)8-7-15-29-22(26)19-11-6-14-25(19)23(30)24-18-9-4-3-5-10-18/h12-13,16,18-19H,3-11,14-15H2,1-2H3,(H,24,30)/t19-/m0/s1
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86n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113056
PNG
(1-Phenylmethanesulfonyl-piperidine-2-carboxylic ac...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C23H29NO5S/c1-28-21-14-12-19(13-15-21)10-7-17-29-23(25)22-11-5-6-16-24(22)30(26,27)18-20-8-3-2-4-9-20/h2-4,8-9,12-15,22H,5-7,10-11,16-18H2,1H3
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92n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113113
PNG
((S)-1-Phenylmethanesulfonyl-piperidine-2-carboxyli...)
Show SMILES O=C(NCCCCc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H30N2O3S/c26-23(24-17-9-7-13-20-11-3-1-4-12-20)22-16-8-10-18-25(22)29(27,28)19-21-14-5-2-6-15-21/h1-6,11-12,14-15,22H,7-10,13,16-19H2,(H,24,26)/t22-/m0/s1
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110n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113071
PNG
(1-Phenylmethanesulfonyl-piperidine-2-carboxylic ac...)
Show SMILES COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1
Show InChI InChI=1S/C24H31NO6S/c1-29-21-15-20(16-22(17-21)30-2)11-8-14-31-24(26)23-12-6-7-13-25(23)32(27,28)18-19-9-4-3-5-10-19/h3-5,9-10,15-17,23H,6-8,11-14,18H2,1-2H3
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120n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23322
PNG
(3,3-dimethyl-1-[(2S)-2-{5-[2,3,5,6-tetrafluoro-4-(...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1c(F)c(F)c(c(F)c1F)C(F)(F)F |r|
Show InChI InChI=1S/C23H26F7NO3/c1-4-22(2,3)20(33)21(34)31-11-7-9-13(31)14(32)10-6-5-8-12-16(24)18(26)15(23(28,29)30)19(27)17(12)25/h13H,4-11H2,1-3H3/t13-/m0/s1
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130 -36.0n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113092
PNG
(1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1OC
Show InChI InChI=1S/C23H29NO6S/c1-28-21-14-13-18(17-22(21)29-2)9-8-16-30-23(25)20-12-6-7-15-24(20)31(26,27)19-10-4-3-5-11-19/h3-5,10-11,13-14,17,20H,6-9,12,15-16H2,1-2H3
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180n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23323
PNG
(3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)pyrrolidi...)
Show SMILES CC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCc1ccccc1 |r|
Show InChI InChI=1S/C20H27NO3/c1-20(2,3)18(23)19(24)21-14-8-12-16(21)17(22)13-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3/t16-/m0/s1
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180 -35.3n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23325
PNG
(3,3-dimethyl-1-[(2S)-2-[5-(pyridin-3-yl)pentanoyl]...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1cccnc1 |r|
Show InChI InChI=1S/C21H30N2O3/c1-4-21(2,3)19(25)20(26)23-14-8-11-17(23)18(24)12-6-5-9-16-10-7-13-22-15-16/h7,10,13,15,17H,4-6,8-9,11-12,14H2,1-3H3/t17-/m0/s1
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210 -34.9n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113091
PNG
(1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic aci...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C23H29NO5S/c1-18-8-14-21(15-9-18)30(26,27)24-16-4-3-7-22(24)23(25)29-17-5-6-19-10-12-20(28-2)13-11-19/h8-15,22H,3-7,16-17H2,1-2H3
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220n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23324
PNG
(1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccc(O)cc1 |r|
Show InChI InChI=1S/C22H31NO4/c1-4-22(2,3)20(26)21(27)23-15-7-9-18(23)19(25)10-6-5-8-16-11-13-17(24)14-12-16/h11-14,18,24H,4-10,15H2,1-3H3/t18-/m0/s1
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240 -34.6n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
FK506 binding protein 12


(Gallus gallus)
BDBM50068555
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C22H31NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113072
PNG
(1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(...)
Show SMILES COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C22H27NO5S/c1-27-19-14-12-18(13-15-19)8-7-17-28-22(24)21-11-5-6-16-23(21)29(25,26)20-9-3-2-4-10-20/h2-4,9-10,12-15,21H,5-8,11,16-17H2,1H3
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260n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1421-8 (2002)


BindingDB Entry DOI: 10.7270/Q279441H
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23333
PNG
(3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin...)
Show SMILES CC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1 |r|
Show InChI InChI=1S/C23H33NO3/c1-23(2,3)21(26)22(27)24-17-11-10-15-19(24)20(25)16-9-5-8-14-18-12-6-4-7-13-18/h4,6-7,12-13,19H,5,8-11,14-17H2,1-3H3/t19-/m0/s1
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290 -34.2n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23320
PNG
(1-cyclohexyl-2-[(2S)-2-(5-phenylpentanoyl)pyrrolid...)
Show SMILES O=C(CCCCc1ccccc1)[C@@H]1CCCN1C(=O)C(=O)C1CCCCC1 |r|
Show InChI InChI=1S/C23H31NO3/c25-21(16-8-7-12-18-10-3-1-4-11-18)20-15-9-17-24(20)23(27)22(26)19-13-5-2-6-14-19/h1,3-4,10-11,19-20H,2,5-9,12-17H2/t20-/m0/s1
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310 -34.0n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 45: 3558-68 (2002)


BindingDB Entry DOI: 10.7270/Q2GH9G7G
More data for this
Ligand-Target Pair
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