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BDBM50519836 CHEMBL4588417

SMILES: [H][C@@]12CCCC[C@@]1([H])C(=O)CC[C@H]2C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1

InChI Key: InChIKey=UGIVXHVIZXJHDG-YGYPXORBSA-N

Data: 1 KI

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 1 hit for monomerid = 50519836   
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 (Human))		BDBM50519836
PNG
(CHEMBL4588417)
Show SMILES [H][C@@]12CCCC[C@@]1([H])C(=O)CC[C@H]2C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1 |r|
Show InChI InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
 230n/an/an/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 m...

J Med Chem 63: 231-240 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01157
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)