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BDBM50432732 CHEMBL2348594

SMILES: COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC

InChI Key: InChIKey=ZRLORMGNOHTVCB-UHFFFAOYSA-N

Data: 1 KI  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50432732   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50432732
PNG
(CHEMBL2348594)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
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 FKBP5


(Homo sapiens)
BDBM50432732
PNG
(CHEMBL2348594)
Show SMILES COc1ccc(OCCN2CCC3CCCC(N3S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)C2=O)cc1OC
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/an/a 360n/an/an/an/an/a



Max Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged FKBP51 FK1 domain (1 to 140) by isothermal titration calorimetric analysis


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)