Details of the Drug

General Information of Drug (ID: DMJCI2A)

Drug Name
[3H]JB-93182
Synonyms CHEMBL14557; [3H]JB-93182; GTPL908; SCHEMBL7096084; BDBM50213845; JB-93182; 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 662.7
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C38H38N4O7
IUPAC Name
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C=CNC5=C4)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O
InChI
InChI=1S/C38H38N4O7/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)30-16-31-25(6-7-39-31)15-29(30)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t22?,23?,24?,32-,38?/m0/s1
InChIKey
DKYQJTXTKSMTHK-FGLZHOHTSA-N
Cross-matching ID
PubChem CID
9939572
TTD ID
D0F5WV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gastrin/cholecystokinin type B receptor (CCKBR) DTT CCKBR 6.53E-01 1.00E-03 4.05E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 908).
2 Characterization of the binding of a novel radioligand to CCKB/gastrin receptors in membranes from rat cerebral cortex. Br J Pharmacol. 1999 Mar;126(6):1504-12.