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BDBM225244 IGF1R-pep::N-(2-phenylbenzo[d]oxazol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide (5)

SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=BXQUCUJZPUQDLW-OAJPUJNSSA-N

Data: 1 IC50  1 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 = 225244   
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))
BDBM225244
PNG
(IGF1R-pep | N-(2-phenylbenzo[d]oxazol-6-yl)-4-(tri...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C63H88N13O26P/c1-32(2)52(76-53(87)38(65)19-22-49(81)82)62(96)75-47(31-78)61(95)72-42(26-33-8-4-3-5-9-33)56(90)70-43(28-35-13-17-37(18-14-35)102-103(99,100)101)57(91)71-44(27-34-11-15-36(79)16-12-34)58(92)74-46(30-77)60(94)68-39(20-23-50(83)84)54(88)67-40(21-24-51(85)86)55(89)73-45(29-48(66)80)59(93)69-41(63(97)98)10-6-7-25-64/h3-5,8-9,11-18,32,38-47,52,77-79H,6-7,10,19-31,64-65H2,1-2H3,(H2,66,80)(H,67,88)(H,68,94)(H,69,93)(H,70,90)(H,71,91)(H,72,95)(H,73,89)(H,74,92)(H,75,96)(H,76,87)(H,81,82)(H,83,84)(H,85,86)(H,97,98)(H2,99,100,101)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+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 1 hit for monomerid = 225244
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))
BDBM225244
JPEG
(IGF1R-pep | N-(2-phenylbenzo[d]oxazol-6-yl)-4-(tri...)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-11.1-4.56-2.608.177.4025



University of Colorado Boulder





Biochemistry 56: 2225-2237 (2017)