Details of the Drug

General Information of Drug (ID: DMK46C7)

Drug Name
[3H]PBC-264
Synonyms [3H]propionyl-BC-264; [3H]-Propionyl-BC264; [3H]-Propionyl-BC-264
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) 1072.2
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 32
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C51H67N9O14S
IUPAC Name
(3S)-4-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[[2-oxo-3-[[(1S)-1-[[(2S)-2-(2,2,3,3,3-pentatritiopropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]propanoyl]amino]propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-(methylamino)hexanoyl]amino]-4-oxobutanoic acid
Canonical SMILES
[3H]C([3H])([3H])C([3H])([3H])C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CCCC)NCC(=O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)NC
InChI
InChI=1S/C51H67N9O14S/c1-5-8-18-37(52-4)46(65)57-41(28-45(63)64)47(66)56-39(25-31-15-11-10-12-16-31)49(68)60-50(69)40(27-33-29-53-36-19-14-13-17-35(33)36)58-51(70)42(61)30-54-43(20-9-6-2)59-48(67)38(55-44(62)7-3)26-32-21-23-34(24-22-32)74-75(71,72)73/h10-17,19,21-24,29,37-41,43,52-54H,5-9,18,20,25-28,30H2,1-4H3,(H,55,62)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,63,64)(H,60,68,69)(H,71,72,73)/t37-,38-,39-,40-,41-,43-/m0/s1/i3T3,7T2
InChIKey
VNNMDTHCFFZSSJ-LWSGDBLMSA-N
Cross-matching ID
PubChem CID
5748434
CAS Number
125236-85-3
TTD ID
D0J0NS

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 Agonist [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: 899).
2 [3H]pBC 264, a suitable probe for studying cholecystokinin-B receptors: binding characteristics in rodent brains and comparison with [3H]SNF 8702. Mol Pharmacol. 1992 Jun;41(6):1089-95.