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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50440293'   
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 A


(Homo sapiens (Human))
BDBM50440293
PNG
(CHEMBL2424822)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(cc3[nH]2)C(O)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C67H111N13O14/c1-24-44-62(88)74(17)33-52(81)75(18)47(27-34(2)3)59(85)73-53(38(10)11)65(91)76(19)48(28-35(4)5)58(84)68-41(15)57(83)69-42(16)61(87)77(20)49(29-36(6)7)63(89)78(21)50(30-37(8)9)64(90)79(22)54(39(12)13)66(92)80(23)55(60(86)72-44)56(82)40(14)31-51-70-45-26-25-43(67(93)94)32-46(45)71-51/h25-26,32,34-42,44,47-50,53-56,82H,24,27-31,33H2,1-23H3,(H,68,84)(H,69,83)(H,70,71)(H,72,86)(H,73,85)(H,93,94)/t40-,41+,42-,44+,47+,48+,49+,50+,53+,54+,55+,56-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
11n/an/an/an/an/an/an/an/a



Max-Planck Research Unit for Enzymology of Protein Folding

Curated by ChEMBL


Assay Description
Inhibition of CypA PPIase activity (unknown origin) using Glt-(Ala)n-Pro-Phe-4-nitroanilides as substrate


J Med Chem 56: 7302-11 (2013)


Article DOI: 10.1021/jm4007577
BindingDB Entry DOI: 10.7270/Q2NK3GGK
More data for this
Ligand-Target Pair