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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 489.6
BDBM50162655

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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 FKBP5


(Homo sapiens (Human))
BDBM50162655
PNG
(CHEMBL3793031)
Show SMILES COc1cc(cc(OC)c1OC)[C@H](C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C26H39N3O6/c1-16(24(27)30)28-25(31)19-12-8-9-13-29(19)26(32)22(17-10-6-5-7-11-17)18-14-20(33-2)23(35-4)21(15-18)34-3/h14-17,19,22H,5-13H2,1-4H3,(H2,27,30)(H,28,31)/t16-,19-,22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.71E+4n/an/an/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP51 FK506-binding domain (1 to 140 amino acids) (unknown origin) incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(...


J Med Chem 59: 2410-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01355
BindingDB Entry DOI: 10.7270/Q2BZ67Z3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50162655
PNG
(CHEMBL3793031)
Show SMILES COc1cc(cc(OC)c1OC)[C@H](C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C26H39N3O6/c1-16(24(27)30)28-25(31)19-12-8-9-13-29(19)26(32)22(17-10-6-5-7-11-17)18-14-20(33-2)23(35-4)21(15-18)34-3/h14-17,19,22H,5-13H2,1-4H3,(H2,27,30)(H,28,31)/t16-,19-,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.07E+4n/an/an/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3...


J Med Chem 59: 2410-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01355
BindingDB Entry DOI: 10.7270/Q2BZ67Z3
More data for this
Ligand-Target Pair