Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50012251 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Peptidyl-prolyl cis-trans isomerase FKBP1A
(Homo sapiens (Human)) | BDBM50116632
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM23334
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Peptidyl-prolyl cis-trans isomerase FKBP1A
(Homo sapiens (Human)) | BDBM50116636
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 8.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50116635
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 12.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50116637
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 86 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50116629
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carb...)Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C28H36N2O3/c1-4-28(2,3)25(31)27(33)30-20-12-11-17-24(30)26(32)29-19-18-23(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,(H,29,32)/t24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50116634
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1cccnc1 Show InChI InChI=1S/C20H29N3O3/c1-4-20(2,3)17(24)19(26)23-13-7-10-16(23)18(25)22-12-6-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50113103
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
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