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Compile Data Set for Download or QSAR

Found 203 hits with Last Name = 'showalter' and Initial = 're'   
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))
BDBM50403490
PNG
(CHEMBL312157)
Show SMILES COC(CC(C)C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C28H41NO6/c1-19(2)16-24(34-4)22-14-13-20(3)28(33,17-22)25(30)26(31)29-15-9-8-12-23(29)27(32)35-18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-24,33H,8-9,12-18H2,1-4H3/t20-,22-,23+,24?,28+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403488
PNG
(CHEMBL81439)
Show SMILES [#6]-[#8]-[#6](\[#6]=[#6](/[#6])-[#6])-[#6@@H]-1-[#6]-[#6]-[#6@@H](-[#6])[C@@]([#8])([#6]-1)[#6](=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#8]-[#6]-c1ccccc1
Show InChI InChI=1S/C28H39NO6/c1-19(2)16-24(34-4)22-14-13-20(3)28(33,17-22)25(30)26(31)29-15-9-8-12-23(29)27(32)35-18-21-10-6-5-7-11-21/h5-7,10-11,16,20,22-24,33H,8-9,12-15,17-18H2,1-4H3/t20-,22-,23+,24?,28+/m1/s1
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68n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403487
PNG
(CHEMBL82511)
Show SMILES COC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H35NO6/c1-17-12-13-20(18(2)31-3)15-25(17,30)22(27)23(28)26-14-8-7-11-21(26)24(29)32-16-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,30H,7-8,11-16H2,1-3H3/t17-,18?,20-,21+,25+/m1/s1
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81n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403489
PNG
(CHEMBL79747)
Show SMILES COC(\C=C/C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C27H37NO6/c1-4-10-23(33-3)21-15-14-19(2)27(32,17-21)24(29)25(30)28-16-9-8-13-22(28)26(31)34-18-20-11-6-5-7-12-20/h4-7,10-12,19,21-23,32H,8-9,13-18H2,1-3H3/b10-4-/t19-,21-,22+,23?,27+/m1/s1
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112n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408099
PNG
(CHEMBL57087)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1
Show InChI InChI=1S/C25H38N2O3/c1-25(16-8-3-9-17-25)20-26-24(29)27-18-10-6-15-22(27)23(28)30-19-11-7-14-21-12-4-2-5-13-21/h2,4-5,12-13,22H,3,6-11,14-20H2,1H3,(H,26,29)/t22-/m0/s1
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120n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408102
PNG
(CHEMBL55646)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
Show InChI InChI=1S/C22H34N2O3/c1-22(2,3)17-23-21(26)24-15-9-7-14-19(24)20(25)27-16-10-8-13-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,23,26)/t19-/m0/s1
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150n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408104
PNG
(CHEMBL292238)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2cccc(Oc3ccccc3)c2)CCCCC1
Show InChI InChI=1S/C28H36N2O4/c1-28(16-7-3-8-17-28)21-29-27(32)30-18-9-6-15-25(30)26(31)33-20-22-11-10-14-24(19-22)34-23-12-4-2-5-13-23/h2,4-5,10-14,19,25H,3,6-9,15-18,20-21H2,1H3,(H,29,32)/t25-/m0/s1
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200n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288769
PNG
((S)-1-[2-((1S,2R,5R)-1-Hydroxy-5-isopropyl-2-methy...)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H35NO5/c1-17(2)20-13-12-18(3)25(30,15-20)22(27)23(28)26-14-8-7-11-21(26)24(29)31-16-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,30H,7-8,11-16H2,1-3H3/t18-,20-,21+,25+/m1/s1
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210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408110
PNG
(CHEMBL293284)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C25H32N2O4/c1-25(2,3)18-26-24(29)27-15-8-7-14-22(27)23(28)30-17-19-10-9-13-21(16-19)31-20-11-5-4-6-12-20/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,26,29)/t22-/m0/s1
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220n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403486
PNG
(CHEMBL82427)
Show SMILES COC[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H33NO6/c1-17-11-12-19(15-30-2)14-24(17,29)21(26)22(27)25-13-7-6-10-20(25)23(28)31-16-18-8-4-3-5-9-18/h3-5,8-9,17,19-20,29H,6-7,10-16H2,1-2H3/t17-,19-,20+,24+/m1/s1
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258n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288762
PNG
((1S,10R)-14-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-ace...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCCCCOC2=O
Show InChI InChI=1S/C22H27NO9/c1-28-16-11-13(12-17(29-2)19(16)30-3)18(24)20(25)23-14-7-6-8-15(23)22(27)32-10-5-4-9-31-21(14)26/h11-12,14-15H,4-10H2,1-3H3/t14-,15+
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280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408096
PNG
(CHEMBL301025)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H36N2O3/c1-27(2,3)20-28-26(31)29-19-11-10-16-23(29)25(30)32-24(22-14-8-5-9-15-22)18-17-21-12-6-4-7-13-21/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H,28,31)/t23-,24+/m0/s1
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350n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408101
PNG
(CHEMBL293519)
Show SMILES COc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1
Show InChI InChI=1S/C22H34N2O4/c1-22(2,3)16-23-21(26)24-13-6-5-12-19(24)20(25)28-14-8-10-17-9-7-11-18(15-17)27-4/h7,9,11,15,19H,5-6,8,10,12-14,16H2,1-4H3,(H,23,26)/t19-/m0/s1
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370n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408094
PNG
(CHEMBL59256)
Show SMILES COc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)cc(OC)c1OC
Show InChI InChI=1S/C24H38N2O6/c1-24(2,3)16-25-23(28)26-12-8-7-11-18(26)22(27)32-13-9-10-17-14-19(29-4)21(31-6)20(15-17)30-5/h14-15,18H,7-13,16H2,1-6H3,(H,25,28)/t18-/m0/s1
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390n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408105
PNG
(CHEMBL294146)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCCC1
Show InChI InChI=1S/C22H32N2O3/c1-22(13-7-3-8-14-22)17-23-21(26)24-15-9-6-12-19(24)20(25)27-16-18-10-4-2-5-11-18/h2,4-5,10-11,19H,3,6-9,12-17H2,1H3,(H,23,26)/t19-/m0/s1
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550n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408100
PNG
(CHEMBL57674)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCC1
Show InChI InChI=1S/C21H30N2O3/c1-21(12-6-7-13-21)16-22-20(25)23-14-8-5-11-18(23)19(24)26-15-17-9-3-2-4-10-17/h2-4,9-10,18H,5-8,11-16H2,1H3,(H,22,25)/t18-/m0/s1
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570n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408103
PNG
(CHEMBL293294)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O3/c1-19(2,3)14-20-18(23)21-12-8-7-11-16(21)17(22)24-13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,20,23)/t16-/m0/s1
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790n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288763
PNG
((1S,9R)-5-Benzyloxymethyl-13-[2-oxo-2-(3,4,5-trime...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCC(COCc1ccccc1)COC2=O
Show InChI InChI=1S/C29H33NO10/c1-35-23-12-20(13-24(36-2)26(23)37-3)25(31)27(32)30-21-10-7-11-22(30)29(34)40-17-19(16-39-28(21)33)15-38-14-18-8-5-4-6-9-18/h4-6,8-9,12-13,19,21-22H,7,10-11,14-17H2,1-3H3/t19?,21-,22+
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288765
PNG
((1S,9R)-5-(tert-Butyl-dimethyl-silanyloxymethyl)-1...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCC(CO[Si](C)(C)C(C)(C)C)COC2=O
Show InChI InChI=1S/C28H41NO10Si/c1-28(2,3)40(7,8)39-16-17-14-37-26(32)19-10-9-11-20(27(33)38-15-17)29(19)25(31)23(30)18-12-21(34-4)24(36-6)22(13-18)35-5/h12-13,17,19-20H,9-11,14-16H2,1-8H3/t17?,19-,20+
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1.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408107
PNG
(CHEMBL56789)
Show SMILES O=C(NCc1ccccc1)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C21H24N2O3/c24-20(26-16-18-11-5-2-6-12-18)19-13-7-8-14-23(19)21(25)22-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,22,25)/t19-/m0/s1
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6.50E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408097
PNG
(CHEMBL56270)
Show SMILES CC(=C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H24N2O3/c1-14(2)12-19-18(22)20-11-7-6-10-16(20)17(21)23-13-15-8-4-3-5-9-15/h3-5,8-9,16H,1,6-7,10-13H2,2H3,(H,19,22)/t16-/m0/s1
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7.20E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288764
PNG
((1S,9R)-13-[2-((1S,2R,5R)-1-Hydroxy-5-isopropyl-2-...)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCCCOC2=O
Show InChI InChI=1S/C22H33NO7/c1-13(2)15-9-8-14(3)22(28,12-15)18(24)19(25)23-16-6-4-7-17(23)21(27)30-11-5-10-29-20(16)26/h13-17,28H,4-12H2,1-3H3/t14-,15-,16-,17+,22+/m1/s1
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8.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288768
PNG
((1R,10S)-14-(3,3-Dimethyl-2-oxo-pentanoyl)-3,8-dio...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)OCCCCOC2=O
Show InChI InChI=1S/C18H27NO6/c1-4-18(2,3)14(20)15(21)19-12-8-7-9-13(19)17(23)25-11-6-5-10-24-16(12)22/h12-13H,4-11H2,1-3H3
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8.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408109
PNG
(CHEMBL54055)
Show SMILES CC(C)(CO)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O4/c1-19(2,14-22)13-20-18(24)21-11-7-6-10-16(21)17(23)25-12-15-8-4-3-5-9-15/h3-5,8-9,16,22H,6-7,10-14H2,1-2H3,(H,20,24)/t16-/m0/s1
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8.40E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288767
PNG
((1R,9S)-13-(3,3-Dimethyl-2-oxo-pentanoyl)-3,7-diox...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCCCOC2=O
Show InChI InChI=1S/C17H25NO6/c1-4-17(2,3)13(19)14(20)18-11-7-5-8-12(18)16(22)24-10-6-9-23-15(11)21/h11-12H,4-10H2,1-3H3/t11-,12+
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408106
PNG
(CHEMBL56927)
Show SMILES O=C(OCc1ccccc1)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C23H26N2O3/c26-22(28-17-19-10-5-2-6-11-19)21-13-7-12-20-14-15-24(23(27)25(20)21)16-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408098
PNG
(CHEMBL298828)
Show SMILES CCCN1CC[C@@H]2CCC[C@H](N2C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H26N2O3/c1-2-12-20-13-11-16-9-6-10-17(21(16)19(20)23)18(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17-/m0/s1
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2.40E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288766
PNG
((1S,9R)-13-{2-[(1S,2R,5R)-1-Hydroxy-5-(2-methoxy-1...)
Show SMILES COCC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCC(CO)COC2=O
Show InChI InChI=1S/C24H37NO9/c1-14(11-32-3)17-8-7-15(2)24(31,9-17)20(27)21(28)25-18-5-4-6-19(25)23(30)34-13-16(10-26)12-33-22(18)29/h14-19,26,31H,4-13H2,1-3H3/t14?,15-,16?,17-,18-,19+,24+/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408095
PNG
(CHEMBL292166)
Show SMILES COC(=O)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C17H22N2O3/c1-22-16(20)15-9-5-8-14-10-11-18(17(21)19(14)15)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-/m0/s1
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6.70E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408108
PNG
(CHEMBL299276)
Show SMILES CCCN1CC[C@@H]2CCC[C@H](N2C1=O)C(=O)OC
Show InChI InChI=1S/C13H22N2O3/c1-3-8-14-9-7-10-5-4-6-11(12(16)18-2)15(10)13(14)17/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
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8.30E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50288769
PNG
((S)-1-[2-((1S,2R,5R)-1-Hydroxy-5-isopropyl-2-methy...)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H35NO5/c1-17(2)20-13-12-18(3)25(30,15-20)22(27)23(28)26-14-8-7-11-21(26)24(29)31-16-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-21,30H,7-8,11-16H2,1-3H3/t18-,20-,21+,25+/m1/s1
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2.10E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human FKBP-12 rotamase


Bioorg Med Chem Lett 6: 385-390 (1996)


Article DOI: 10.1016/0960-894X(96)00032-7
BindingDB Entry DOI: 10.7270/Q2862GFJ
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30544
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ap)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)c(Cl)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:25|
Show InChI InChI=1S/C23H22ClFN4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-16(25)15(24)9-12/h5-10,14,18,20,27H,2-4,11H2,1H3,(H,26,28)/t14-,18+,20?/m1/s1
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n/an/a<10n/a 55n/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30543
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ao)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)c(F)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:25|
Show InChI InChI=1S/C23H22F2N4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-15(24)16(25)9-12/h5-10,14,18,20,27H,2-4,11H2,1H3,(H,26,28)/t14-,18+,20?/m1/s1
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n/an/a<10n/a 45n/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30542
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4an)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)c(C)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:25|
Show InChI InChI=1S/C24H25FN4O6S2/c1-13-10-14(6-8-17(13)25)12-29-19-5-3-4-16(19)22(30)21(24(29)31)23-26-18-9-7-15(27-36(2,32)33)11-20(18)37(34,35)28-23/h6-11,16,19,21,27H,3-5,12H2,1-2H3,(H,26,28)/t16-,19+,21?/m1/s1
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n/an/a<10n/a 34n/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30541
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4am)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1cccc(C)c1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:24|
Show InChI InChI=1S/C24H26N4O6S2/c1-14-5-3-6-15(11-14)13-28-19-8-4-7-17(19)22(29)21(24(28)30)23-25-18-10-9-16(26-35(2,31)32)12-20(18)36(33,34)27-23/h3,5-6,9-12,17,19,21,26H,4,7-8,13H2,1-2H3,(H,25,27)/t17-,19+,21?/m1/s1
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n/an/a<10n/a 160n/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30538
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4aj)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2CCC(C)(C)C)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:21|
Show InChI InChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)/t14-,16+,18?/m1/s1
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n/an/a<10n/a 9n/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30537
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ai)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2CCC(C)C)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:20|
Show InChI InChI=1S/C21H28N4O6S2/c1-12(2)9-10-25-16-6-4-5-14(16)19(26)18(21(25)27)20-22-15-8-7-13(23-32(3,28)29)11-17(15)33(30,31)24-20/h7-8,11-12,14,16,18,23H,4-6,9-10H2,1-3H3,(H,22,24)/t14-,16+,18?/m1/s1
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n/an/a<10n/a 32n/an/an/an/a



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30452
PNG
(Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3 | hexah...)
Show SMILES CC(C)(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:16|
Show InChI InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,17,23H,5-6,9-11H2,1-4H3,(H,22,24)
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n/an/a<10n/a 34n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30418
PNG
(BMCL185002 Compound 3a | BMCL19451 Compound 2 | py...)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O |c:9|
Show InChI InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,25,29H,12H2,1H3,(H,24,26)
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n/an/a<10n/a 12n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30530
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4ad)
Show SMILES [H][C@]12CCC[C@@]1([H])C(=O)C(C(=O)N2Cc1ccc(F)cc1)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |r,t:24|
Show InChI InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)/t16-,18+,20?/m1/s1
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n/an/a<10n/a 16n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30516
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4p)
Show SMILES CC(C)CCN1C2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:15|
Show InChI InChI=1S/C21H28N4O6S2/c1-12(2)9-10-25-16-6-4-5-14(16)19(26)18(21(25)27)20-22-15-8-7-13(23-32(3,28)29)11-17(15)33(30,31)24-20/h7-8,11-12,14,16,18,23H,4-6,9-10H2,1-3H3,(H,22,24)
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n/an/a<10n/a 60n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30508
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4h)
Show SMILES CC(C)(C)CCN1C2CCCC2C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |t:19|
Show InChI InChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)
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n/an/a<10n/a 24n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30504
PNG
(5,6-Dihydro-1H-pyridin-2-one, 4d)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCC2N(Cc2ccc(F)cc2)C1=O |c:9|
Show InChI InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)
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n/an/a<10n/a 23n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 19: 451-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.048
BindingDB Entry DOI: 10.7270/Q2JM27Z0
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30490
PNG
(1,1-dioxoisothiazole analog., 34)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O |r,w:17.18|
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-8-9-17(26)16(25)10-13)19-15-7-5-6-14(11-27-36(4,32)33)21(15)37(34,35)28-19/h5-10,22,27-28H,11-12H2,1-4H3/t22-/m1/s1
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n/an/a<10n/a 70n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30466
PNG
(benzothiazine-containing analog, 4a)
Show SMILES CC(C)(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:16|
Show InChI InChI=1S/C22H26N4O6S2/c1-22(2,3)9-11-26-21(28)19(20(27)17-6-5-10-25(17)26)16-13-34(31,32)18-12-14(24-33(4,29)30)7-8-15(18)23-16/h5-8,10,12,24,27H,9,11,13H2,1-4H3
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n/an/a<10n/a 1.5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30458
PNG
(benzothiazine-containing analog, 3b)
Show SMILES CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:19|
Show InChI InChI=1S/C24H28N4O6S3/c1-5-24(2,3)10-11-28-23(30)20(22(29)21(26-28)18-7-6-12-35-18)17-14-37(33,34)19-13-15(27-36(4,31)32)8-9-16(19)25-17/h6-9,12-13,27,29H,5,10-11,14H2,1-4H3
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n/an/a<10n/a 2.70n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30448
PNG
(benzothiazine-containing analog, 3a | pyridazin-3-...)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:17|
Show InChI InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
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n/an/a<10n/a 1.10n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30452
PNG
(Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3 | hexah...)
Show SMILES CC(C)(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:16|
Show InChI InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,17,23H,5-6,9-11H2,1-4H3,(H,22,24)
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n/an/a<10n/a 34n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30450
PNG
(hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4a)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCN2N(Cc2ccc(F)cc2)C1=O |c:9|
Show InChI InChI=1S/C22H22FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h4-9,11,17,19,25H,2-3,10,12H2,1H3,(H,24,26)
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n/an/a<10n/a 190n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30418
PNG
(BMCL185002 Compound 3a | BMCL19451 Compound 2 | py...)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O |c:9|
Show InChI InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,25,29H,12H2,1H3,(H,24,26)
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n/an/a<10n/a 12n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
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