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BDBM225243 IR-pep::N-(2-Phenyl-1H-1l3-benzo[d]oxazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide (4)

SMILES: CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key:

Data: 1 IC50  2 ITC

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 = 225243   
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
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM225243
PNG
(IR-pep | N-(2-Phenyl-1H-1l3-benzo[d]oxazol-6-yl)-4...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.62E+4n/an/an/an/a8.525



Shenyang Pharmaceutical University



Assay Description
Biochemical activity of G9a was measured as described [Kubicek et al., Mol. Cell, 25:473-481]. Assays were performed in white, opaque 384-well plates...


Bioorg Chem 72: 168-181 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.005
BindingDB Entry DOI: 10.7270/Q2T152HV
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 225243
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Phospholipase C-γ1 SH2 domain (PLCC)

(Homo sapiens (Human))
BDBM225243
JPEG
(IR-pep | N-(2-Phenyl-1H-1l3-benzo[d]oxazol-6-yl)-4...)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-11.6-3.97-3.568.497.4025



University of Colorado Boulder





Biochemistry 56: 2225-2237 (2017)

Phospholipase C-γ1 SH2 domain (PLCC_R716E)

(Homo sapiens (Human))
BDBM225243
JPEG
(IR-pep | N-(2-Phenyl-1H-1l3-benzo[d]oxazol-6-yl)-4...)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-9.13n/an/a6.707.4025



University of Colorado Boulder





Biochemistry 56: 2225-2237 (2017)