Details of the Probe

General Information of Probe

Probe ID
LDPC0207
Probe Name
DR-1
Synonyms
CHEMBL4640184; BDBM50538492
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 644.7
Lipid-water partition coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C34H35F3N8O2
IUPAC Name
N-[3-[[4-[2-(3-but-3-ynyldiazirin-3-yl)acetyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-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(=O)CC5(N=N5)CCC#C)C6=CN=CN=C6
InChI
InChI=1S/C34H35F3N8O2/c1-3-4-7-33(41-42-33)16-31(46)44-10-8-43(9-11-44)20-24-12-27(34(35,36)37)15-28(13-24)40-32(47)25-5-6-30-23(2)19-45(21-26(30)14-25)29-17-38-22-39-18-29/h1,5-6,12-15,17-18,22-23H,4,7-11,16,19-21H2,2H3,(H,40,47)
InChIKey
QZBJIPGACUJRSR-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

15 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Aldehyde dehydrogenase family 3 member A2 (ALDH3A2) LDTP04437 5.08  LDD0398 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 2.54  LDD0398 
Catechol O-methyltransferase (COMT) LDTP03145 2.20  LDD0397 
Cathepsin D (CTSD) LDTP02198 3.34  LDD0397 
Cytochrome b5 type B (CYB5B) LDTP00697 7.48  LDD0398 
Minor histocompatibility antigen H13 (HM13) LDTP09396 4.87  LDD0398 
NADPH--cytochrome P450 reductase (POR) LDTP02848 3.46  LDD0398 
Neutral cholesterol ester hydrolase 1 (NCEH1) LDTP07591 2.03  LDD0398 
Ras-related protein Rab-11A (RAB11A) LDTP04992 5.29  LDD0398 
Ras-related protein Rab-2A (RAB2A) LDTP04892 2.05  LDD0398 
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (ATP2A2) LDTP02860 2.27  LDD0398 
Signal peptidase complex subunit 2 (SPCS2) LDTP06270 3.19  LDD0398 
Thioredoxin-related transmembrane protein 1 (TMX1) LDTP11874 2.41  LDD0398 
Tripeptidyl-peptidase 1 (TPP1) LDTP00428 4.85  LDD0398 
Very long chain fatty acid elongase 1 (ELOVL1) LDTP11311 2.04  LDD0398 
------------------------------------------------------------------------------------
⏷ Show the Full List of 15 Enzyme
16 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
B-cell receptor-associated protein 31 (BCAP31) LDTP04426 2.36  LDD0398 
Calnexin (CANX) LDTP03405 5.11  LDD0398 
CD151 antigen (CD151) LDTP04187 2.19  LDD0398 
Cytoskeleton-associated protein 4 (CKAP4) LDTP05511 3.97  LDD0398 
Integrin beta-1 (ITGB1) LDTP02122 4.02  LDD0398 
Leucine-rich repeat-containing protein 59 (LRRC59) LDTP10081 2.17  LDD0398 
Nuclear envelope integral membrane protein 1 (NEMP1) LDTP00361 2.51  LDD0398 
PRA1 family protein 2 (PRAF2) LDTP01060 2.66  LDD0398 
Protein GPR107 (GPR107) LDTP07236 2.01  LDD0397 
Putative lipid scramblase CLPTM1 (CLPTM1) LDTP01745 4.43  LDD0398 
Translocation protein SEC62 (SEC62) LDTP15838 2.83  LDD0398 
Transmembrane 4 L6 family member 1 (TM4SF1) LDTP14661 3.59  LDD0398 
Transmembrane 9 superfamily member 3 (TM9SF3) LDTP18448 3.94  LDD0398 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 7.13  LDD0398 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 4.17  LDD0398 
Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 2.59  LDD0398 
------------------------------------------------------------------------------------
⏷ Show the Full List of 16 Transporter and channel
14 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Emerin (EMD) LDTP04356 4.06  LDD0398 
Integrin alpha-3 (ITGA3) LDTP03342 4.15  LDD0398 
Keratin, type I cytoskeletal 18 (KRT18) LDTP02124 3.40  LDD0398 
Keratin, type II cytoskeletal 8 (KRT8) LDTP02125 3.25  LDD0398 
Lamina-associated polypeptide 2, isoforms beta/gamma (TMPO) LDTP03968 4.12  LDD0398 
Melanoma-associated antigen 4 (MAGEA4) LDTP04041 2.99  LDD0398 
OCIA domain-containing protein 1 (OCIAD1) LDTP12755 4.25  LDD0398 
Perilipin-2 (PLIN2) LDTP10889 5.46  LDD0398 
Perilipin-3 (PLIN3) LDTP01021 2.20  LDD0398 
Prohibitin-2 (PHB2) LDTP10924 7.81  LDD0398 
Protein YIF1B (YIF1B) LDTP06948 2.76  LDD0398 
Protein YIPF5 (YIPF5) LDTP10013 2.03  LDD0398 
Reticulon-4 (RTN4) LDTP12412 6.68  LDD0398 
Signal recognition particle receptor subunit beta (SRPRB) LDTP16323 4.26  LDD0398 
------------------------------------------------------------------------------------
⏷ Show the Full List of 14 Other

Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0152  DR 10 uM Human lung large cell carcinoma cells (NCI-H1299) [1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs DMSO
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
1 uM
Quantitative Method
SILAC
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
 LDD0398 
Download The Altas
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 Info 
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.