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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase FKBP1A' and Ligand = 'BDBM50086427'   
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 FKBP1A


(Homo sapiens (Human))
BDBM50086427
PNG
((S)-1-(4,4-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#8]-[#6](-[#6]-[#6]-[#6]-c1ccccc1)-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:33.34,c:37,40|
Show InChI InChI=1S/C46H49N3O9S/c1-46(2,3)27-38(52)42(53)49-23-8-7-14-37(49)44(56)57-32(13-9-12-28-10-5-4-6-11-28)21-22-47-45(59)48-29-15-18-33(36(24-29)43(54)55)41-34-19-16-30(50)25-39(34)58-40-26-31(51)17-20-35(40)41/h4-6,10-11,15-20,24-26,32,37,50-51H,7-9,12-14,21-23,27H2,1-3H3,(H,47,59)(H,54,55)/t32?,37-/m0/s1
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PubMed
32n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound for FK506 binding protein 12


Bioorg Med Chem Lett 10: 559-62 (2000)


BindingDB Entry DOI: 10.7270/Q22Z14RS
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50086427
PNG
((S)-1-(4,4-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#8]-[#6](-[#6]-[#6]-[#6]-c1ccccc1)-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:33.34,c:37,40|
Show InChI InChI=1S/C46H49N3O9S/c1-46(2,3)27-38(52)42(53)49-23-8-7-14-37(49)44(56)57-32(13-9-12-28-10-5-4-6-11-28)21-22-47-45(59)48-29-15-18-33(36(24-29)43(54)55)41-34-19-16-30(50)25-39(34)58-40-26-31(51)17-20-35(40)41/h4-6,10-11,15-20,24-26,32,37,50-51H,7-9,12-14,21-23,27H2,1-3H3,(H,47,59)(H,54,55)/t32?,37-/m0/s1
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PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 250n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to produce a half-maximal FP signalat against FK506 binding protein 12 at ligand concentration of 100 nM


Bioorg Med Chem Lett 10: 559-62 (2000)


BindingDB Entry DOI: 10.7270/Q22Z14RS
More data for this
Ligand-Target Pair