Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0071
Competitor Name
Cisar_cp14
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 471.5
Lipid-water partition coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C28H29N3O4
IUPAC Name
tert-butyl 4-[4-(1-prop-2-ynylindole-5-carbonyl)benzoyl]piperazine-1-carboxylate
Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC4=C(C=C3)N(C=C4)CC#C
InChI
InChI=1S/C28H29N3O4/c1-5-13-29-14-12-22-19-23(10-11-24(22)29)25(32)20-6-8-21(9-7-20)26(33)30-15-17-31(18-16-30)27(34)35-28(2,3)4/h1,6-12,14,19H,13,15-18H2,2-4H3
InChIKey
CHQWHJLBPXQSFU-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
Jackson_1
 Probe Info  		10 uM Human breast adenocarcinoma cells (MDA-MB-231) [1]

Target(s) List of this Competitor

18 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2) LDTP00543 2.34  LDD0121 
2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing], mitochondrial (DECR1) LDTP06612 5.56  LDD0121 
Acyl-CoA 6-desaturase (FADS2) LDTP01699 2.95  LDD0121 
D-beta-hydroxybutyrate dehydrogenase, mitochondrial (BDH1) LDTP14805 20.00  LDD0121 
E3 ubiquitin-protein ligase Itchy homolog (ITCH) LDTP10441 10.62  LDD0121 
Epoxide hydrolase 1 (EPHX1) LDTP02175 4.88  LDD0121 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 6.00  LDD0121 
Guanylate-binding protein 2 (GBP2) LDTP03647 20.00  LDD0121 
Histone-lysine N-methyltransferase SETD2 (SETD2) LDTP11504 20.00  LDD0121 
Long-chain fatty acid transport protein 3 (SLC27A3) LDTP07028 3.60  LDD0121 
NADH-ubiquinone oxidoreductase chain 1 (MT-ND1) LDTP01982 2.41  LDD0121 
Nuclear pore complex protein Nup98-Nup96 (NUP98) LDTP04547 10.34  LDD0121 
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 4.93  LDD0121 
Presenilin-associated rhomboid-like protein, mitochondrial (PARL) LDTP11852 3.67  LDD0121 
Protein phosphatase methylesterase 1 (PPME1) LDTP14092 15.56  LDD0121 
Serine/threonine-protein kinase PRP4 homolog (PRPF4B) LDTP05911 10.37  LDD0121 
STE20-like serine/threonine-protein kinase (SLK) LDTP11819 20.00  LDD0121 
Thioredoxin domain-containing protein 12 (TXNDC12) LDTP01707 7.62  LDD0121 
------------------------------------------------------------------------------------
⏷ Show the Full List of 18 Enzyme
5 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Ankyrin-2 (ANK2) LDTP05293 10.27  LDD0121 
Clathrin heavy chain 2 (CLTCL1) LDTP04578 2.47  LDD0121 
Clathrin interactor 1 (CLINT1) LDTP06177 20.00  LDD0121 
Mitochondrial import inner membrane translocase subunit Tim23 (TIMM23) LDTP00477 20.00  LDD0121 
Multiple coagulation factor deficiency protein 2 (MCFD2) LDTP09278 12.53  LDD0121 
------------------------------------------------------------------------------------
2 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Nucleolar transcription factor 1 (UBTF) LDTP02897 2.35  LDD0121 
Signal transducer and activator of transcription 4 (STAT4) LDTP06204 20.00  LDD0121 
------------------------------------------------------------------------------------
1 Immunoglobulin Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Semaphorin-3A (SEMA3A) LDTP06148 20.00  LDD0121 
------------------------------------------------------------------------------------
16 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ADP-ribosylation factor GTPase-activating protein 1 (ARFGAP1) LDTP08950 20.00  LDD0121 
Chromobox protein homolog 1 (CBX1) LDTP05189 20.00  LDD0121 
Chromobox protein homolog 3 (CBX3) LDTP05778 10.76  LDD0121 
F-box only protein 7 (FBXO7) LDTP13993 20.00  LDD0121 
Heterogeneous nuclear ribonucleoprotein M (HNRNPM) LDTP04500 20.00  LDD0121 
Leucine-rich repeat-containing protein 40 (LRRC40) LDTP19976 20.00  LDD0121 
Melanoma-associated antigen D2 (MAGED2) LDTP13657 4.34  LDD0121 
MORF4 family-associated protein 1-like 1 (MRFAP1L1) LDTP10400 20.00  LDD0121 
Neurosecretory protein VGF (VGF) LDTP00584 20.00  LDD0121 
Pre-mRNA-processing factor 6 (PRPF6) LDTP01456 10.37  LDD0121 
Protein AHNAK2 (AHNAK2) LDTP08491 20.00  LDD0121 
Protein PRRC2C (PRRC2C) LDTP14085 20.00  LDD0121 
RAB6-interacting golgin (GORAB) LDTP07147 20.00  LDD0121 
Somatoliberin (GHRH) LDTP01853 20.00  LDD0121 
Synaptophysin-like protein 1 (SYPL1) LDTP06557 20.00  LDD0121 
TBC1 domain family member 19 (TBC1D19) LDTP17719 20.00  LDD0121 
------------------------------------------------------------------------------------
⏷ Show the Full List of 16 Other

Full Information of The Labelling Profiles of This Competitor

Jackson_1
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name Cisar_cp14
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Breast
Disease Model Breast adenocarcinoma [ICD-11:2C60]
Model Name Human breast adenocarcinoma cells (MDA-MB-231)
Interaction Atlas ID  LDD0121  Download The Altas

References

1 Appendage and Scaffold Diverse Fully Functionalized Small-Molecule Probes via a Minimalist Terminal Alkyne-Aliphatic Diazirine Isocyanide. J Org Chem. 2018 Sep 21;83(18):11245-11253. doi: 10.1021/acs.joc.8b01831. Epub 2018 Aug 31.