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Pacidamycin 2

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

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Internal ID b9df8385-8c6a-407e-a140-e6bd514fe0c7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H49N9O12/c1-20(40)32(52)43-27(17-24-11-8-12-25(49)15-24)35(55)47(4)22(3)31(34(54)41-19-26-18-29(50)36(60-26)48-14-13-30(51)45-39(48)59)46-33(53)21(2)42-38(58)44-28(37(56)57)16-23-9-6-5-7-10-23/h5-15,19-22,27-29,31,36,49-50H,16-18,40H2,1-4H3,(H,41,54)(H,43,52)(H,46,53)(H,56,57)(H2,42,44,58)(H,45,51,59)/b26-19-/t20-,21-,22-,27-,28-,29+,31-,36+/m0/s1
InChI Key KYZRUJUDPCUPII-CHPVFLAQSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H49N9O12
Molecular Weight 835.90 g/mol
Exact Mass 835.35006803 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -1.73
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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RefChem:928479
121264-06-0
2-((((6S)-2,6-diamino-3-(((2S)-2-(((2S)-2-aminopropanoyl)amino)-3-(3-hydroxyphenyl)propanoyl)-methylamino)-5-oxoheptanoyl)-((E)-(5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)carbamoyl)amino)-3-phenylpropanoic acid
orb3024355
CHEBI:222088
HY-N14588
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid

2D Structure

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2D Structure of Pacidamycin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4602 46.02%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4636 46.36%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9317 93.17%
BSEP inhibitior + 0.6323 63.23%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8266 82.66%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.6061 60.61%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition - 0.5927 59.27%
CYP2C9 inhibition - 0.8047 80.47%
CYP2C19 inhibition - 0.8247 82.47%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.8511 85.11%
CYP2C8 inhibition + 0.6830 68.30%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4599 45.99%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3665 36.65%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8648 86.48%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8354 83.54%
Acute Oral Toxicity (c) III 0.6352 63.52%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.6184 61.84%
Glucocorticoid receptor binding + 0.6465 64.65%
Aromatase binding + 0.5883 58.83%
PPAR gamma + 0.7609 76.09%
Honey bee toxicity - 0.6894 68.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7225 72.25%

Targets

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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
CHEMBL2581 P07339 Cathepsin D 99.87% 98.95%
CHEMBL236 P41143 Delta opioid receptor 99.76% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.88% 94.45%
CHEMBL3837 P07711 Cathepsin L 98.29% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.81% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.80% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 96.24% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 92.85% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.23% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.15% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.88% 98.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.89% 85.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.75% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 89.01% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 88.12% 90.20%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.90% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 87.80% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.73% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.68% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.68% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL233 P35372 Mu opioid receptor 85.85% 97.93%
CHEMBL5028 O14672 ADAM10 85.13% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.80% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.73% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.66% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.63% 95.00%
CHEMBL2535 P11166 Glucose transporter 84.31% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.19% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.89% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.98% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.47% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.88% 95.83%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.35% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.16% 98.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.04% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.77% 88.56%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.64% 88.00%

Plants that contains it

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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

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PubChem 145720654
LOTUS LTS0183427
wikiData Q105148018