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BDBM19423 HDAC inhibitor, Compound 1::N-[2-amino-5-(thiophen-2-yl)phenyl]-4-acetamidobenzamide::N-[2-amino-5-(thiophen-2-yl)phenyl]-4-acetamidobenzamide (60)::SHI-1:2::benzamide-type inhibitor, 19

SMILES: CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1

InChI Key: InChIKey=ABZSPJVXTTUFAA-UHFFFAOYSA-N

Data: 6 KI  53 IC50  2 Kd

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 = 19423   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Eukaryotic translation initiation factor 4E (eIF4E)


(Homo sapiens (Human))
BDBM50249977
PNG
(CHEMBL1234304)
Show SMILES Nc1nc2n(c[n+](Cc3ccccc3)c2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H20N5O8P/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h1-5,8,10,12-13,16,23-24H,6-7H2,(H4-,18,19,20,25,26,27,28)/p+1/t10-,12-,13-,16-/m1/s1
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Article
PubMed
n/an/an/a 800n/an/an/an/an/a



Mayo Clinic

Curated by ChEMBL


Assay Description
Binding affinity to eIF4E (unknown origin) by fluorescence titration assay


J Med Chem 60: 8131-8144 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00916
BindingDB Entry DOI: 10.7270/Q28W3GRV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)