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Pacidamycin

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 6e359d75-a0b4-4768-b367-79ddaae0075a
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-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical) CC(C(C(=O)NCC1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C(CC5=CC=C(C=C5)O)N
SMILES (Isomeric) C[C@@H]([C@@H](C(=O)NC[C@H]1C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](C)NC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI InChI=1S/C38H47N9O11/c1-19(42-37(56)43-28(36(54)55)15-22-17-40-27-7-5-4-6-25(22)27)32(51)45-31(20(2)46(3)34(53)26(39)14-21-8-10-23(48)11-9-21)33(52)41-18-24-16-29(49)35(58-24)47-13-12-30(50)44-38(47)57/h4-13,17,19-20,24,26,28-29,31,35,40,48-49H,14-16,18,39H2,1-3H3,(H,41,52)(H,45,51)(H,54,55)(H2,42,43,56)(H,44,50,57)/t19-,20-,24+,26-,28-,29+,31-,35+/m0/s1
InChI Key HKPRQZOLLXYDJX-KOGPLRHPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H47N9O11
Molecular Weight 805.80 g/mol
Exact Mass 805.33950335 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -1.23
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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CHEMBL419386

2D Structure

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2D Structure of Pacidamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4852 48.52%
Caco-2 - 0.8772 87.72%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.5815 58.15%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9361 93.61%
BSEP inhibitior + 0.7979 79.79%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate + 0.8408 84.08%
CYP3A4 substrate + 0.7429 74.29%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8473 84.73%
CYP3A4 inhibition - 0.8113 81.13%
CYP2C9 inhibition - 0.8082 80.82%
CYP2C19 inhibition - 0.8860 88.60%
CYP2D6 inhibition - 0.9021 90.21%
CYP1A2 inhibition - 0.8996 89.96%
CYP2C8 inhibition + 0.7067 70.67%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5347 53.47%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7990 79.90%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4473 44.73%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6084 60.84%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8707 87.07%
Acute Oral Toxicity (c) III 0.6091 60.91%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding + 0.6194 61.94%
Glucocorticoid receptor binding + 0.6228 62.28%
Aromatase binding + 0.6114 61.14%
PPAR gamma + 0.7661 76.61%
Honey bee toxicity - 0.6535 65.35%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity - 0.6122 61.22%

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 99.86% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.46% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.31% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.40% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.87% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.09% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.56% 93.10%
CHEMBL1914 P06276 Butyrylcholinesterase 94.90% 95.00%
CHEMBL261 P00915 Carbonic anhydrase I 93.95% 96.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.06% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.49% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.87% 85.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.70% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 91.57% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 91.47% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.22% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.14% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.56% 98.59%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.38% 85.11%
CHEMBL226 P30542 Adenosine A1 receptor 88.52% 95.93%
CHEMBL2514 O95665 Neurotensin receptor 2 88.25% 100.00%
CHEMBL3837 P07711 Cathepsin L 87.97% 96.61%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.03% 95.00%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 86.74% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.13% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.98% 94.62%
CHEMBL236 P41143 Delta opioid receptor 85.71% 99.35%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.65% 95.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.12% 97.14%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.82% 82.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.46% 97.64%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.32% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.23% 99.23%
CHEMBL5028 O14672 ADAM10 84.02% 97.50%
CHEMBL2535 P11166 Glucose transporter 82.89% 98.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.33% 83.10%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.95% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.59% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.43% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.41% 99.15%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.96% 96.77%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44340968
LOTUS LTS0254465
wikiData Q105029853