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BDBM225241 3-Nitro-N-(2-phenylbenzo[d]oxazol-6-yl)benzenesulfonamide (2)::MT-pep

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

InChI Key: InChIKey=PDAKWZXYKUNQKV-RMOSGFMZSA-N

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 = 225241   
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))
BDBM225241
PNG
(3-Nitro-N-(2-phenylbenzo[d]oxazol-6-yl)benzenesulf...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C63H91N12O24P/c1-6-32(3)51(60(91)71-44(63(94)95)31-35-12-16-37(76)17-13-35)72-59(90)46-11-9-29-75(46)62(93)52(33(4)7-2)73-56(87)41(22-26-49(80)81)66-54(85)40(21-25-48(78)79)67-57(88)43(30-36-14-18-38(19-15-36)99-100(96,97)98)70-55(86)39(20-24-47(65)77)68-58(89)45-10-8-28-74(45)61(92)42(23-27-50(82)83)69-53(84)34(5)64/h12-19,32-34,39-46,51-52,76H,6-11,20-31,64H2,1-5H3,(H2,65,77)(H,66,85)(H,67,88)(H,68,89)(H,69,84)(H,70,86)(H,71,91)(H,72,90)(H,73,87)(H,78,79)(H,80,81)(H,82,83)(H,94,95)(H2,96,97,98)/t32-,33-,34-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>4.00E+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 = 225241
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))
BDBM225241
JPEG
(3-Nitro-N-(2-phenylbenzo[d]oxazol-6-yl)benzenesulf...)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-12.6-4.94-3.589.257.4025



University of Colorado Boulder





Biochemistry 56: 2225-2237 (2017)

Phospholipase C-γ1 SH2 domain (PLCC_R716E)

(Homo sapiens (Human))
BDBM225241
JPEG
(3-Nitro-N-(2-phenylbenzo[d]oxazol-6-yl)benzenesulf...)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-10.7n/an/a7.867.4025



University of Colorado Boulder





Biochemistry 56: 2225-2237 (2017)