Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0163
Competitor Name
Entinostat
Synonyms
Entinostat; 209783-80-2; ms-275; SNDX-275; Entinostat (MS-275); MS 275; MS-27-275; SNDX 275; pyridin-3-ylmethyl 4-((2-aminophenyl)carbamoyl)benzylcarbamate; MS 27-275; 1ZNY4FKK9H; BAY 86-5274; N-(2-aminophenyl)-4-(N-(pyridin-3-ylmethoxycarbonyl)aminomethyl)benzamide; CHEMBL27759; Carbamic acid, N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl ester; pyridin-3-ylmethyl {4-[(2-aminophenyl)carbamoyl]benzyl}carbamate; pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate; NSC706995; BAY86-5274; NSC-706995; pyridin-3-ylmethyl 4-(2-aminophenylcarbamoyl)benzylcarbamate; MS-275-27; Carbamic acid, N-((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)-, 3- pyridinylmethyl ester; pyridin-3-ylmethyl 4-((2-aminophenyl)carbamoyl)benzylcarbamate.; pyridin-3-ylmethyl N-({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate; N-[[4-[(2-aminoanilino)-oxomethyl]phenyl]methyl]carbamic acid 3-pyridinylmethyl ester; entinostatum; N-(2-aminophenyl)-4-[N-(pyridin-3-ylmethoxycarbonyl)aminomethyl]benzamide; Entinostat, free base; ENTINOSTAT [INN]; ENTINOSTAT [JAN]; Entinostat [USAN:INN]; UNII-1ZNY4FKK9H; ENTINOSTAT [USAN]; 3-Pyridinylmethyl ((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)carbamate; Entinostat (MS-275)?; benzamide-type inhibitor, 3; Carbamic acid, ((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)-, 3-pyridinylmethyl ester; ENTINOSTAT [WHO-DD]; Entinostat(MS-27-275); MLS006010183; Entinostat (JAN/USAN/INN); SCHEMBL148309; GTPL7007; DTXSID0041068; BDBM19410; EX-A038; CHEBI:132082; BCPP000155; HMS3426G07; HMS3648K12; HMS3654O11; HMS3744O17; AMY31163; BCP01824; HB3983; MFCD08272435; NSC756642; s1053; Entinostat (MS-275;SNDX-275); [4-(2-Amino-phenylcarbamoyl)-benzyl]-carbamic acid pyridin-3-ylmethyl ester; 3-pyridylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate; AKOS024262667; N-(2-Aminophenyl)-4-[N-(pyridin-3-yl-methoxycarbonyl)aminomethyl]benzamide; AC-8968; BCP9000967; Carbamic acid, 3-pyridinylmethyl ester; CCG-208680; CS-0511; DB11841; Entinostat (MS-275, SNDX-275); NSC 706995; NSC-756642; SB16665; Carbamic acid, [[4-[[(2-aminophenyl)carbaonyl]phenyl]methyl]-, 3-pyridinylmethyl ester; NCGC00165833-01; NCGC00165833-02; NCGC00165833-03; NCGC00165833-04; NCGC00165833-11; NCGC00165833-13; AS-17906; BP-25653; HY-12163; NCI60_038022; SMR004458705; MS-275, A HDAC1 and HDAC3 inhibitor; ZK 244894; E1454; NS00068485; SW219667-1; D09338; EN300-6488260; A815057; MS-275,Entinostat, SNDX-275, MS-27-275; SR-01000946382; Q1281020; SR-01000946382-1; W-201831; BRD-K77908580-001-02-1; BRD-K77908580-001-04-7; Z2037280922; pyridin-3-ylmethyl4-((2-aminophenyl)carbamoyl)benzylcarbamate; Pyridin-3-ylmethyl ({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate; (pyridin-3-yl)methyl N-({4-[(2-aminophenyl)carbamoyl]phenyl}methyl)carbamate; N-[[4-[[(2-Aminophenyl)amino]carbonyl]phenyl]methyl]-3-pyridinylmethyl ester, carbamic acid; N-[[4-[[(2-Aminophenyl)amino]carbonyl]phenyl]methyl]carbamic acid 3-pyridinylmethyl ester; SNDX 275;3-pyridylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.4
Lipid-water partition coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H20N4O3
IUPAC Name
pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
Canonical SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
InChI
InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
InChIKey
INVTYAOGFAGBOE-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
EN
 Probe Info  		5 uM Human hepatoblastoma cell lysate (Hep-G2) [1]

Target(s) List of this Competitor

6 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Adenosine kinase (ADK) LDTP04689 1.82  LDD0418 
Chromodomain-helicase-DNA-binding protein 3 (CHD3) LDTP05676 3.29  LDD0418 
Cullin-4B (CUL4B) LDTP05950 1.97  LDD0418 
DNA primase large subunit (PRIM2) LDTP04273 1.51  LDD0418 
Phenylalanine--tRNA ligase beta subunit (FARSB) LDTP12586 2.09  LDD0418 
Uridine 5'-monophosphate synthase (UMPS) LDTP02548 1.61  LDD0418 
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⏷ Show the Full List of 6 Enzyme
4 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Exportin-T (XPOT) LDTP00810 1.55  LDD0418 
Kinesin-1 heavy chain (KIF5B) LDTP03664 1.55  LDD0418 
Nucleoprotein TPR (TPR) LDTP02612 1.51  LDD0418 
Sideroflexin-1 (SFXN1) LDTP12090 2.19  LDD0418 
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1 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
SWI/SNF complex subunit SMARCC1 (SMARCC1) LDTP09932 1.60  LDD0418 
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3 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Cleavage and polyadenylation specificity factor subunit 7 (CPSF7) LDTP08922 1.51  LDD0418 
Perilipin-3 (PLIN3) LDTP01021 1.71  LDD0418 
Serpin B6 (SERPINB6) LDTP03719 2.46  LDD0418 
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Full Information of The Labelling Profiles of This Competitor

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 5 uM
Quantitative Method SILAC
Competitor Name Entinostat
Competitor Concentration 50 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Liver
Disease Model Hepatoblastoma [ICD-11:DB91]
Model Name Human hepatoblastoma cell lysate (Hep-G2)
Interaction Atlas ID  LDD0418  Download The Altas

References

1 Expanding the "minimalist" small molecule tagging approach to different bioactive compounds. Org Biomol Chem. 2019 Mar 13;17(11):3010-3017. doi: 10.1039/c8ob03175d.