Details of the Drug

General Information of Drug (ID: DMD6L82)

Drug Name	PD136450
Synonyms	PD-136450; Cam 1189; PD 136450; CHEMBL341460; CHEMBL3351022; (E)-4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid; PD136450; CAM-1189; AC1O5RMN; GTPL867; SCHEMBL6895211; BDBM50230677; BDBM50007439; PD-136,450; 2-Butenoic acid, 4-((2-((3-(1H-indol-3-yl)-2-methyl-1-oxo-2-(((tricyclo(3.3.1.1(3,7))dec-2-yloxy)carbonyl)amino)propyl)amino)-1-phenylethyl)amino)-4-oxo-, (R-(R,R))-
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 2	Molecular Weight (mw)	612.7
	Logarithm of the Partition Coefficient (xlogp)	4.6
	Rotatable Bond Count (rotbonds)	12
	Hydrogen Bond Donor Count (hbonddonor)	5
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C35H40N4O6 IUPAC Name (E)-4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid Canonical SMILES C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)/C=C/C(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6 InChI InChI=1S/C35H40N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b12-11+/t21?,22?,24?,25?,29-,32?,35+/m0/s1 InChIKey REMAMJQTIPBFTH-MYJPUEAFSA-N
Cross-matching ID	PubChem CID 6439414 CAS Number 139067-52-0 TTD ID D00COB

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	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

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)

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References

1	Cholecystokinin type B receptor antagonist PD-136,450 is a partial secretory agonist in the stomach and a full agonist in the pancreas of the rat. Gut. 1994 Feb;35(2):270-4.