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BDBM27192 triazole-linked clarithromycin-based compound, 24h

SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

InChI Key: InChIKey=JSNOAGUZUPZLGR-QMHFZKCHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 27192   
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
Histone deacetylase 1


(Homo sapiens (Human))		BDBM27192
PNG
(triazole-linked clarithromycin-based compound, 24h)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
Show InChI InChI=1S/C56H93N5O15/c1-14-43-56(10,68)49(65)35(4)46(63)33(2)29-55(9,71-13)51(36(5)48(37(6)52(67)74-43)75-45-30-54(8,70-12)50(66)38(7)73-45)76-53-47(64)42(28-34(3)72-53)60(11)31-39-23-25-40(26-24-39)41-32-61(59-57-41)27-21-19-17-15-16-18-20-22-44(62)58-69/h23-26,32-38,42-43,45,47-51,53,64-66,68-69H,14-22,27-31H2,1-13H3,(H,58,62)/t33-,34-,35+,36+,37-,38+,42+,43-,45+,47-,48+,49-,50+,51-,53+,54-,55-,56-/m1/s1
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MMDB

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UniProtKB/TrEMBL

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Similars
Article
PubMed
n/an/a 223n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...

J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
More data for this
Ligand-Target Pair