Details of the Drug

General Information of Drug (ID: DMFASRB)

Drug Name

RGD

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

346.34

Logarithm of the Partition Coefficient (xlogp)

-6

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C12H22N6O6
IUPAC Name: (2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
Canonical SMILES: C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N
InChI: InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	TT38RM1	ITA2B_HUMAN ; ITB3_HUMAN	Binder	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Integrin beta-1 (ITGB1)	OT6G1IAR	ITB1_HUMAN	Protein Interaction/Cellular Processes	[2]
Interstitial collagenase (MMP1)	OTI4I2V1	MMP1_HUMAN	Gene/Protein Processing	[3]
Metalloproteinase inhibitor 1 (TIMP1)	OTOXC51H	TIMP1_HUMAN	Gene/Protein Processing	[3]
Myosin regulatory light polypeptide 9 (MYL9)	OT6B22JB	MYL9_HUMAN	Post-Translational Modifications	[2]
POU domain, class 5, transcription factor 1 (POU5F1)	OTDHHN7O	PO5F1_HUMAN	Gene/Protein Processing	[2]
Transcription factor AP-2-alpha (TFAP2A)	OTMYT3NK	AP2A_HUMAN	Gene/Protein Processing	[2]

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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
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	DTT	ITGA2B; ITGB3	7.83E-01	-0.11	-0.45

Molecular Expression Atlas (MEA)

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References

1	AlphaIIbbeta3 and its antagonism at the new millennium. Thromb Haemost. 2001 Jul;86(1):34-40.
2	Amniogenesis in Human Amniotic Sac Embryoids after Exposures to Organophosphate Flame Retardants. Environ Health Perspect. 2023 Apr;131(4):47007. doi: 10.1289/EHP11958. Epub 2023 Apr 7.
3	Arg-Gly-Asp (RGD) peptide ameliorates carbon tetrachloride-induced liver fibrosis via inhibition of collagen production and acceleration of collagenase activity. Int J Mol Med. 2004 Dec;14(6):1049-53.