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BDBM50388263 CHEMBL2058230

SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(O)=O)c2)cc1OC

InChI Key: InChIKey=ZUAARVAWKRMMKW-XCWNELLENA-N

Data: 3 IC50

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 3 hits for monomerid = 50388263   
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
FK506 binding protein 4


(Homo sapiens (Human))
BDBM50388263
PNG
(CHEMBL2058230)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1/C30H35N3O9S/c1-20-31-15-14-28(32-20)43(37,38)33-16-5-4-9-24(33)30(36)42-25(22-7-6-8-23(18-22)41-19-29(34)35)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,34,35)/t24-,25+/s2
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay


J Med Chem 55: 4123-31 (2012)


Article DOI: 10.1021/jm201747c
BindingDB Entry DOI: 10.7270/Q2QJ7JCV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50388263
PNG
(CHEMBL2058230)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1/C30H35N3O9S/c1-20-31-15-14-28(32-20)43(37,38)33-16-5-4-9-24(33)30(36)42-25(22-7-6-8-23(18-22)41-19-29(34)35)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,34,35)/t24-,25+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10E+3n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 by competitive fluorescence polarization assay


J Med Chem 55: 4123-31 (2012)


Article DOI: 10.1021/jm201747c
BindingDB Entry DOI: 10.7270/Q2QJ7JCV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP5


(Homo sapiens (Human))
BDBM50388263
PNG
(CHEMBL2058230)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1/C30H35N3O9S/c1-20-31-15-14-28(32-20)43(37,38)33-16-5-4-9-24(33)30(36)42-25(22-7-6-8-23(18-22)41-19-29(34)35)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,34,35)/t24-,25+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay


J Med Chem 55: 4123-31 (2012)


Article DOI: 10.1021/jm201747c
BindingDB Entry DOI: 10.7270/Q2QJ7JCV
More data for this
Ligand-Target Pair