Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0152
Competitor Name
DR
Synonyms
CHEMBL4087485; US10370360, Example 1; SCHEMBL19281464; YXESXLYKZKCWFJ-UHFFFAOYSA-N; BDBM410049; BDBM50260025; N-(3-(trifluoromethyl)-5-((4-methylpiperazin-1-yl)methyl)phenyl)-1,2,3,4-tetrahydro-4-methyl-2-(pyrimidin-5-yl)isoquinoline-7-carboxamide
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 524.6
Lipid-water partition coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H31F3N6O
IUPAC Name
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
Canonical SMILES
CC1CN(CC2=C1C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)CN4CCN(CC4)C)C5=CN=CN=C5
InChI
InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-11-21(3-4-26(19)22)27(38)34-24-10-20(9-23(12-24)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)
InChIKey
YXESXLYKZKCWFJ-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
DR-1
 Probe Info  		1 uM Human lung large cell carcinoma cells (NCI-H1299) [1]

Target(s) List of this Competitor

2 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Catechol O-methyltransferase (COMT) LDTP03145 2.20  LDD0397 
Cathepsin D (CTSD) LDTP02198 3.34  LDD0397 
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1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Protein GPR107 (GPR107) LDTP07236 2.01  LDD0397 
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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 1 uM
Quantitative Method SILAC
Competitor Name DR
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Lymph node
Disease Model Lung large cell carcinoma [ICD-11:2C25]
Model Name Human lung large cell carcinoma cells (NCI-H1299)
Interaction Atlas ID  LDD0397  Download The Altas

References

1 Quantitative Proteomics Reveals Cellular Off-Targets of a DDR1 Inhibitor. ACS Med Chem Lett. 2020 Feb 5;11(4):535-540. doi: 10.1021/acsmedchemlett.9b00658. eCollection 2020 Apr 9.