PlantaeDB Logo
Login Sign-up

Arginyl-glycyl-aspartic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 97f3b7f5-eadd-46d9-a467-0ca1159dc10a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
SMILES (Canonical) C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N
SMILES (Isomeric) 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
InChI Key IYMAXBFPHPZYIK-BQBZGAKWSA-N
Popularity 3,189 references in papers

Physical and Chemical Properties

Top
Molecular Formula C12H22N6O6
Molecular Weight 346.34 g/mol
Exact Mass 346.16008244 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -6.00
Atomic LogP (AlogP) -3.47
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

Top
99896-85-2
Arginyl-glycyl-aspartic acid
Rgd peptide
Arginylglycylaspartic acid
L-Aspartic acid, L-arginylglycyl-
F-336
arginine-glycine-aspartic acid
119865-10-0
RGD
(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Arginyl-glycyl-aspartic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7625 76.25%
Caco-2 - 0.9348 93.48%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7042 70.42%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9080 90.80%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9645 96.45%
P-glycoprotein inhibitior - 0.8415 84.15%
P-glycoprotein substrate - 0.6664 66.64%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6154 61.54%
CYP2D6 substrate - 0.7994 79.94%
CYP3A4 inhibition - 0.9104 91.04%
CYP2C9 inhibition - 0.8792 87.92%
CYP2C19 inhibition - 0.8679 86.79%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.8971 89.71%
CYP2C8 inhibition - 0.9097 90.97%
CYP inhibitory promiscuity - 0.9949 99.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6629 66.29%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9827 98.27%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7780 77.80%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5281 52.81%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5738 57.38%
Acute Oral Toxicity (c) III 0.5581 55.81%
Estrogen receptor binding - 0.6216 62.16%
Androgen receptor binding - 0.6505 65.05%
Thyroid receptor binding + 0.6096 60.96%
Glucocorticoid receptor binding - 0.4894 48.94%
Aromatase binding - 0.5803 58.03%
PPAR gamma + 0.5706 57.06%
Honey bee toxicity - 0.9100 91.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.9352 93.52%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL236 P41143 Delta opioid receptor 98.67% 99.35%
CHEMBL2581 P07339 Cathepsin D 97.57% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 97.19% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.57% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.22% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.91% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.75% 83.82%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.19% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 91.71% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.05% 96.95%
CHEMBL3784 Q09472 Histone acetyltransferase p300 90.88% 93.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.52% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.00% 94.45%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.21% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.18% 96.00%
CHEMBL3776 Q14790 Caspase-8 88.94% 97.06%
CHEMBL2514 O95665 Neurotensin receptor 2 88.38% 100.00%
CHEMBL4608 P33032 Melanocortin receptor 5 87.39% 97.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.80% 96.03%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.42% 89.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.52% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.68% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.38% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.41% 97.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.01% 97.29%
CHEMBL2334 P42574 Caspase-3 81.61% 98.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.56% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.56% 96.00%
CHEMBL3308 P55212 Caspase-6 81.18% 97.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.01% 82.86%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.97% 96.67%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 80.10% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.08% 96.47%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 104802
LOTUS LTS0242682
wikiData Q105122814