Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0173
Competitor Name
HM30181
Synonyms
Encequidar; 849675-66-7; HM-30181; HM30181; HM-30181-A; Pgp inhibitor hm30181ak; Encequidar [USAN]; HM30181AK; K4I4I996O4; HM 30181A; 4-Oxo-4H-chromene-2-carboxylic acid (2-(2-4-(2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl)-phenyl-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl)-amide; HM30181A; N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide; 4H-1-Benzopyran-2-carboxamide, N-[2-[2-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-; N-(2-(2-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide; N-[2-[2-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-4H-1-benzopyran-2-carboxamide; UNII-K4I4I996O4; AHJUHHDDCJQACA-UHFFFAOYSA-N; 4H-1-BENZOPYRAN-2-CARBOXAMIDE, N-(2-(2-(4-(2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL)PHENYL)-2H-TETRAZOL-5-YL)-4,5-DIMETHOXYPHENYL)-4-OXO-; V5Q; ENCEQUIDAR [INN]; Encequidar (USAN/INN); HM-30181 free base; Encequidar (HM30181); HM30181(Encequidar)?; ENCEQUIDAR [WHO-DD]; CHEMBL4594298; SCHEMBL13822558; EX-A3429A; GTPL12787; DTXSID501100387; BCP25240; ZIB67566; BDBM50567579; MFCD25976625; s3431; WHO 10861; AKOS025396246; CS-6194; DB14070; HM30181;HM30181A; SB18921; AC-36564; AS-35283; HY-13646; P-GLYCOPROTEIN INHIBITOR HM30181AK; NS00072886; D11782; Oraxol (encequidar methanesulfonate + paclitaxel); A857803; Oratecan (encequidar methanesulfonate + irinotecan); Q27281950; 4-oxo-4H-chromen-2-carboxylic acid [2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2H-tetrazol-5-yl)-4,5-dimethoxy-phenyl]-amide; N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide; N-[2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
Structure
2D MOL
Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 688.7
Lipid-water partition coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C38H36N6O7
IUPAC Name
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC
InChI
InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)
InChIKey
AHJUHHDDCJQACA-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 2 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
HM-2
 Probe Info  		5 uM Human hepatoblastoma cells (Hep-G2) [1]
HM-1
 Probe Info  		5 uM Human hepatoblastoma cells (Hep-G2) [1]

Target(s) List of this Competitor

6 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ATP-dependent translocase ABCB1 (ABCB1) LDTP02254 2.20  LDD0436 
Nucleolar RNA helicase 2 (DDX21) LDTP12469 1.78  LDD0436 
Probable 28S rRNA (cytosine(4447)-C(5))-methyltransferase (NOP2) LDTP04084 3.38  LDD0436 
Probable ATP-dependent RNA helicase DDX5 (DDX5) LDTP02924 1.50  LDD0438 
Ras-related protein Rab-6B (RAB6B) LDTP12538 1.61  LDD0438 
UDP-glucose 6-dehydrogenase (UGDH) LDTP01033 1.60  LDD0438 
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⏷ Show the Full List of 6 Enzyme
1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Endoplasmic reticulum-Golgi intermediate compartment protein 1 (ERGIC1) LDTP10046 1.97  LDD0436 
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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 HM30181
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Liver
Disease Model Hepatoblastoma [ICD-11:DB91]
Model Name Human hepatoblastoma cells (Hep-G2)
Interaction Atlas ID  LDD0438  Download The Altas
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 HM30181
Competitor Concentration 25 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Liver
Disease Model Hepatoblastoma [ICD-11:DB91]
Model Name Human hepatoblastoma cells (Hep-G2)
Interaction Atlas ID  LDD0436  Download The Altas

References

1 Affinity-Based Protein Profiling Reveals Cellular Targets of Photoreactive Anticancer Inhibitors. ACS Chem Biol. 2019 Dec 20;14(12):2546-2552. doi: 10.1021/acschembio.9b00784. Epub 2019 Nov 26.