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Compile Data Set for Download or QSAR

Found 936 hits with Last Name = 'koch' and Initial = 'u'   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110121
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
PDB

UniProtKB/TrEMBL

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0.0100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110121
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
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UniProtKB/TrEMBL

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0.0100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110117
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O
Show InChI InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)/t29-,30-,31-,32-,33-,39-/m0/s1
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UniProtKB/TrEMBL

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0.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110117
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O
Show InChI InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)/t29-,30-,31-,32-,33-,39-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110122
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t35-,36-,37-,38-,39-,45-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110120
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES COC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C46H58F2N6O15/c1-25(55)49-33(24-37(60)61)44(66)50-30(19-21-36(58)59)42(64)54-39(38(27-14-8-4-9-15-27)28-16-10-5-11-17-28)45(67)51-29(18-20-35(56)57)41(63)53-32(22-26-12-6-3-7-13-26)43(65)52-31(23-34(47)48)40(62)46(68)69-2/h4-5,8-11,14-17,26,29-34,38-39H,3,6-7,12-13,18-24H2,1-2H3,(H,49,55)(H,50,66)(H,51,67)(H,52,65)(H,53,63)(H,54,64)(H,56,57)(H,58,59)(H,60,61)/t29-,30-,31-,32-,33-,39-/m0/s1
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2n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS)
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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KEGG

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3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110126
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C=O
Show InChI InChI=1S/C45H58N6O13/c1-3-13-31(26-52)47-43(62)34(24-28-14-7-4-8-15-28)50-41(60)32(20-22-36(54)55)49-45(64)40(39(29-16-9-5-10-17-29)30-18-11-6-12-19-30)51-42(61)33(21-23-37(56)57)48-44(63)35(25-38(58)59)46-27(2)53/h3,5-6,9-12,16-19,26,28,31-35,39-40H,1,4,7-8,13-15,20-25H2,2H3,(H,46,53)(H,47,62)(H,48,63)(H,49,64)(H,50,60)(H,51,61)(H,54,55)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40-/m0/s1
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7n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110125
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(O)=O
Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32-,38-/m0/s1
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30n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110125
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(O)=O
Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32-,38-/m0/s1
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40n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50084685
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
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40n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432752
PNG
(FK-506)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C\[C@H](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)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC |r|
Show InChI InChI=1S/C45H71NO12/c1-10-13-32-21-26(2)20-27(3)22-38(55-8)41-39(56-9)23-29(5)45(53,58-41)42(50)43(51)46-19-12-11-14-33(46)44(52)57-40(30(6)35(48)25-36(32)49)28(4)15-16-31-17-18-34(47)37(24-31)54-7/h10,15-16,21,27-35,37-41,47-48,53H,1,11-14,17-20,22-25H2,2-9H3/b16-15+,26-21+/t27-,28-,29+,30+,31+,32+,33-,34+,35-,37+,38-,39-,40-,41+,45+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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80n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110123
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(O)=O
Show InChI InChI=1S/C45H58N6O14/c1-3-13-32(45(64)65)49-42(61)33(24-27-14-7-4-8-15-27)50-40(59)30(20-22-35(53)54)48-44(63)39(38(28-16-9-5-10-17-28)29-18-11-6-12-19-29)51-41(60)31(21-23-36(55)56)47-43(62)34(25-37(57)58)46-26(2)52/h3,5-6,9-12,16-19,27,30-34,38-39H,1,4,7-8,13-15,20-25H2,2H3,(H,46,52)(H,47,62)(H,48,63)(H,49,61)(H,50,59)(H,51,60)(H,53,54)(H,55,56)(H,57,58)(H,64,65)/t30-,31-,32-,33-,34-,39-/m0/s1
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100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110124
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-(1...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C51H59F2N7O13S/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t33-,34-,35-,36-,37-,44-/m0/s1
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150n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50388298
PNG
(CHEMBL2058794)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC |r|
Show InChI InChI=1S/C35H42Cl2N2O9S/c1-44-32-12-10-24(20-33(32)45-2)9-11-31(25-6-5-7-26(21-25)47-19-16-38-14-17-46-18-15-38)48-35(41)30-8-3-4-13-39(30)49(42,43)27-22-28(36)34(40)29(37)23-27/h5-7,10,12,20-23,30-31,40H,3-4,8-9,11,13-19H2,1-2H3/t30-,31+/m0/s1
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200n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432732
PNG
(CHEMBL2348594)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC |TLB:32:31:17:13.14.15,8:9:17:13.14.15|
Show InChI InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)
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300n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50432739
PNG
(CHEMBL2348604)
Show SMILES COc1cc2CCN3C(=O)[C@@H]4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)[C@@]3(C)c2c(OC)c1 |r,TLB:16:15:13.12.11:32.7.8|
Show InChI InChI=1S/C29H34N2O8/c1-29-23-9-7-8-19(27(33)30(29)11-10-16-12-18(35-2)15-20(36-3)24(16)29)31(23)28(34)25(32)17-13-21(37-4)26(39-6)22(14-17)38-5/h12-15,19,23H,7-11H2,1-6H3/t19?,23?,29-/m0/s1
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500n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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600n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme NS3 protease wild-type


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110128
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-(1...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C51H59F2N7O14/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t33-,34-,35-,36-,37-,44-/m0/s1
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600n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110127
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CC(F)F)C(O)=O
Show InChI InChI=1S/C44H56F2N6O14/c1-24(53)47-31(23-36(58)59)42(63)48-29(18-20-35(56)57)40(61)52-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)43(64)49-28(17-19-34(54)55)39(60)50-30(21-25-11-5-2-6-12-25)41(62)51-32(44(65)66)22-33(45)46/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,47,53)(H,48,63)(H,49,64)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t28-,29-,30-,31-,32+,38-/m0/s1
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640n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110118
PNG
(2-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C44H58N6O14/c1-3-29(44(63)64)46-41(60)32(23-26-13-7-4-8-14-26)49-39(58)30(19-21-34(52)53)48-43(62)38(37(27-15-9-5-10-16-27)28-17-11-6-12-18-28)50-40(59)31(20-22-35(54)55)47-42(61)33(24-36(56)57)45-25(2)51/h5-6,9-12,15-18,26,29-33,37-38H,3-4,7-8,13-14,19-24H2,1-2H3,(H,45,51)(H,46,60)(H,47,61)(H,48,62)(H,49,58)(H,50,59)(H,52,53)(H,54,55)(H,56,57)(H,63,64)/t29-,30-,31-,32-,33-,38-/m0/s1
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700n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50432736
PNG
(CHEMBL2348607)
Show SMILES COc1cc2CCN3C(=O)[C@@H]4CCCC(N4S(=O)(=O)c4cc(Cl)cc(Cl)c4)[C@@]3(C)c2c(OC)c1 |r,TLB:16:15:13.12.11:27.7.8|
Show InChI InChI=1S/C24H26Cl2N2O5S/c1-24-21-6-4-5-19(28(21)34(30,31)18-11-15(25)10-16(26)12-18)23(29)27(24)8-7-14-9-17(32-2)13-20(33-3)22(14)24/h9-13,19,21H,4-8H2,1-3H3/t19?,21?,24-/m0/s1
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870n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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900n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Binding affinity for enzyme K136R


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432740
PNG
(CHEMBL2348599)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1OC |TLB:31:30:17:13.14.15,8:9:17:13.14.15|
Show InChI InChI=1S/C24H28Cl2N2O7S/c1-33-21-7-6-16(12-22(21)34-2)35-11-10-27-9-8-15-4-3-5-20(24(27)30)28(15)36(31,32)17-13-18(25)23(29)19(26)14-17/h6-7,12-15,20,29H,3-5,8-11H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432748
PNG
(CHEMBL2348587)
Show SMILES COc1ccc(OCCN2CC3CCCC(N3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C2=O)cc1OC |TLB:8:9:16:12.13.14,THB:29:28:16:12.13.14|
Show InChI InChI=1S/C23H26Cl2N2O6S/c1-31-21-7-6-18(13-22(21)32-2)33-9-8-26-14-17-4-3-5-20(23(26)28)27(17)34(29,30)19-11-15(24)10-16(25)12-19/h6-7,10-13,17,20H,3-5,8-9,14H2,1-2H3
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1.20E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122891
PNG
(4-(2-{2-[2-(4-Carboxy-2-isobutoxycarbonylamino-but...)
Show SMILES CC(C)COC(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20?,21-,22?/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme K136M


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110119
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-(3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nccs1
Show InChI InChI=1S/C47H57F2N7O13S/c1-26(57)51-34(25-38(62)63)45(68)52-31(18-20-37(60)61)43(66)56-40(39(28-13-7-3-8-14-28)29-15-9-4-10-16-29)46(69)53-30(17-19-36(58)59)42(65)55-33(23-27-11-5-2-6-12-27)44(67)54-32(24-35(48)49)41(64)47-50-21-22-70-47/h3-4,7-10,13-16,21-22,27,30-35,39-40H,2,5-6,11-12,17-20,23-25H2,1H3,(H,51,57)(H,52,68)(H,53,69)(H,54,67)(H,55,65)(H,56,66)(H,58,59)(H,60,61)(H,62,63)/t30-,31-,32-,33-,34-,40-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease


Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122883
PNG
(3-Chloro-4-(2-{4,4-difluoro-2-[2-(2-isobutoxycarbo...)
Show SMILES CC(C)COC(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22?,24?/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for wild type NS3 protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432745
PNG
(CHEMBL2348591)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4ncsc4c3)C2=O)cc1OC |TLB:31:30:17:13.14.15,8:9:17:13.14.15|
Show InChI InChI=1S/C25H29N3O6S2/c1-32-22-9-6-18(14-23(22)33-2)34-13-12-27-11-10-17-4-3-5-21(25(27)29)28(17)36(30,31)19-7-8-20-24(15-19)35-16-26-20/h6-9,14-17,21H,3-5,10-13H2,1-2H3
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2.10E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50432735
PNG
(CHEMBL2348608)
Show SMILES COc1cc2CCN3C(=O)[C@@H]4CCCC(N4S(=O)(=O)c4cc(Cl)c(O)c(Cl)c4)[C@@]3(C)c2c(OC)c1 |r,TLB:16:15:13.12.11:28.7.8|
Show InChI InChI=1S/C24H26Cl2N2O6S/c1-24-20-6-4-5-18(28(20)35(31,32)15-11-16(25)22(29)17(26)12-15)23(30)27(24)8-7-13-9-14(33-2)10-19(34-3)21(13)24/h9-12,18,20,29H,4-8H2,1-3H3/t18?,20?,24-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122883
PNG
(3-Chloro-4-(2-{4,4-difluoro-2-[2-(2-isobutoxycarbo...)
Show SMILES CC(C)COC(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22?,24?/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for NS3 protease K136R


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50132556
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1
Show InChI InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50432738
PNG
(CHEMBL2348605)
Show SMILES COc1cc2CCN3C(=O)[C@@H]4CCCC(N4C(=O)C(=O)[C@]4(C)CCCC[C@H]4C)[C@@]3(C)c2c(OC)c1 |r,TLB:16:15:13.12.11:28.7.8|
Show InChI InChI=1S/C28H38N2O5/c1-17-9-6-7-13-27(17,2)24(31)26(33)30-20-10-8-11-22(30)28(3)23-18(12-14-29(28)25(20)32)15-19(34-4)16-21(23)35-5/h15-17,20,22H,6-14H2,1-5H3/t17-,20?,22?,27-,28+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122883
PNG
(3-Chloro-4-(2-{4,4-difluoro-2-[2-(2-isobutoxycarbo...)
Show SMILES CC(C)COC(=O)NC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22?,24?/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound NS3 protease K136M


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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7.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme NS3 protease wild-type


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432734
PNG
(CHEMBL2348592)
Show SMILES COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
Show InChI InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)
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7.60E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Binding affinity for enzyme K136R


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432747
PNG
(CHEMBL2348588)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C2=O)cc1OC |TLB:30:29:17:13.14.15,8:9:17:13.14.15|
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-32-22-7-6-19(15-23(22)33-2)34-11-10-27-9-8-18-4-3-5-21(24(27)29)28(18)35(30,31)20-13-16(25)12-17(26)14-20/h6-7,12-15,18,21H,3-5,8-11H2,1-2H3
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8.80E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432742
PNG
(CHEMBL2348597)
Show SMILES O=C1NCCC2CCCC1N2S(=O)(=O)c1ccc2[nH]c(=O)sc2c1 |TLB:0:1:10:6.7.8|
Show InChI InChI=1S/C15H17N3O4S2/c19-14-12-3-1-2-9(6-7-16-14)18(12)24(21,22)10-4-5-11-13(8-10)23-15(20)17-11/h4-5,8-9,12H,1-3,6-7H2,(H,16,19)(H,17,20)
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9.80E+3n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122882
PNG
(4-(1-{1-[2-(2-Chloro-phenyl)-ethylcarbamoyl]-2-mer...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C28H41ClF2N4O7/c1-16(2)14-20(33-25(39)19(10-11-23(36)37)35-27(41)42-28(3,4)5)26(40)34-21(15-22(30)31)24(38)32-13-12-17-8-6-7-9-18(17)29/h6-9,16,19-22H,10-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t19?,20-,21?/m0/s1
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1.35E+4n/an/an/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Biinding affinity of the compound for enzyme K136M


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50388280
PNG
(CHEMBL2058234)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCC(O)=O)c2)cc1OC |r|
Show InChI InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27+/m0/s1
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1.38E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432733
PNG
(CHEMBL2348593)
Show SMILES COc1ccc(OCCN2CC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC |TLB:8:9:16:12.13.14,THB:31:30:16:12.13.14|
Show InChI InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)
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1.39E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432739
PNG
(CHEMBL2348604)
Show SMILES COc1cc2CCN3C(=O)[C@@H]4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)[C@@]3(C)c2c(OC)c1 |r,TLB:16:15:13.12.11:32.7.8|
Show InChI InChI=1S/C29H34N2O8/c1-29-23-9-7-8-19(27(33)30(29)11-10-16-12-18(35-2)15-20(36-3)24(16)29)31(23)28(34)25(32)17-13-21(37-4)26(39-6)22(14-17)38-5/h12-15,19,23H,7-11H2,1-6H3/t19?,23?,29-/m0/s1
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1.81E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432749
PNG
(CHEMBL2348611)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3C(=O)C(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC |TLB:8:9:17:13.14.15,35:34:17:13.14.15|
Show InChI InChI=1S/C29H36N2O9/c1-35-22-10-9-20(17-23(22)36-2)40-14-13-30-12-11-19-7-6-8-21(28(30)33)31(19)29(34)26(32)18-15-24(37-3)27(39-5)25(16-18)38-4/h9-10,15-17,19,21H,6-8,11-14H2,1-5H3
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2.37E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432743
PNG
(CHEMBL2348596)
Show SMILES O=C1NCC2CCCC1N2S(=O)(=O)c1ccc2[nH]c(=O)sc2c1 |THB:0:1:9:5.6.7|
Show InChI InChI=1S/C14H15N3O4S2/c18-13-11-3-1-2-8(7-15-13)17(11)23(20,21)9-4-5-10-12(6-9)22-14(19)16-10/h4-6,8,11H,1-3,7H2,(H,15,18)(H,16,19)
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2.70E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50432737
PNG
(CHEMBL2348606)
Show SMILES CCC(C)(C)C(=O)C(=O)N1[C@H]2CCCC1[C@]1(C)N(CCc3cc(OC)cc(OC)c13)C2=O |r,TLB:7:9:13.12.11:15.17.30|
Show InChI InChI=1S/C25H34N2O5/c1-7-24(2,3)21(28)23(30)27-17-9-8-10-19(27)25(4)20-15(11-12-26(25)22(17)29)13-16(31-5)14-18(20)32-6/h13-14,17,19H,7-12H2,1-6H3/t17?,19?,25-/m0/s1
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2.77E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432750
PNG
(CHEMBL2348610)
Show SMILES COc1ccc(OCCN2CC3CCCC(N3C(=O)C(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC |TLB:8:9:16:12.13.14,THB:34:33:16:12.13.14|
Show InChI InChI=1S/C28H34N2O9/c1-34-21-10-9-19(15-22(21)35-2)39-12-11-29-16-18-7-6-8-20(27(29)32)30(18)28(33)25(31)17-13-23(36-3)26(38-5)24(14-17)37-4/h9-10,13-15,18,20H,6-8,11-12,16H2,1-5H3
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5.11E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432746
PNG
(CHEMBL2348590)
Show SMILES COc1ccc(OCCN2CC3CCCC(N3S(=O)(=O)c3ccc4ncsc4c3)C2=O)cc1OC |TLB:8:9:16:12.13.14,THB:30:29:16:12.13.14|
Show InChI InChI=1S/C24H27N3O6S2/c1-31-21-9-6-17(12-22(21)32-2)33-11-10-26-14-16-4-3-5-20(24(26)28)27(16)35(29,30)18-7-8-19-23(13-18)34-15-25-19/h6-9,12-13,15-16,20H,3-5,10-11,14H2,1-2H3
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6.48E+4n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432751
PNG
(CHEMBL2348609)
Show SMILES COc1ccc(OCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H33NO10/c1-32-20-10-9-18(16-21(20)33-2)37-12-13-38-27(31)19-8-6-7-11-28(19)26(30)24(29)17-14-22(34-3)25(36-5)23(15-17)35-4/h9-10,14-16,19H,6-8,11-13H2,1-5H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50432735
PNG
(CHEMBL2348608)
Show SMILES COc1cc2CCN3C(=O)[C@@H]4CCCC(N4S(=O)(=O)c4cc(Cl)c(O)c(Cl)c4)[C@@]3(C)c2c(OC)c1 |r,TLB:16:15:13.12.11:28.7.8|
Show InChI InChI=1S/C24H26Cl2N2O6S/c1-24-20-6-4-5-18(28(20)35(31,32)15-11-16(25)22(29)17(26)12-15)23(30)27(24)8-7-13-9-14(33-2)10-19(34-3)21(13)24/h9-12,18,20,29H,4-8H2,1-3H3/t18?,20?,24-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP51 by competitive fluorescence polarization assay


J Med Chem 56: 3922-35 (2013)


Article DOI: 10.1021/jm400087k
BindingDB Entry DOI: 10.7270/Q2QZ2CC1
More data for this
Ligand-Target Pair
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