Pacidamycin 4N

Details

• Internal ID: 49ed8771-720d-45d6-94e5-873626ef3ce2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: 2-[[1-[[1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58)/b23-17-
• InChI Key: CZFUSRPUOPGWDS-QJOMJCCJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₅N₉O₁₁
• Molecular Weight: 815.80 g/mol
• Exact Mass: 815.32385329 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -2.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.00%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.88%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.53%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.68%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.15%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.95%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.60%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	90.82%	98.59%
CHEMBL5028	O14672	ADAM10	90.62%	97.50%
CHEMBL2535	P11166	Glucose transporter	90.05%	98.75%
CHEMBL3837	P07711	Cathepsin L	89.70%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	88.68%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.60%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.22%	83.10%
CHEMBL4072	P07858	Cathepsin B	86.47%	93.67%
CHEMBL1914	P06276	Butyrylcholinesterase	86.41%	95.00%
CHEMBL1255126	O15151	Protein Mdm4	86.16%	90.20%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.02%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.80%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.69%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.00%	93.99%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.41%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.54%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.44%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.80%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.60%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.14%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9875785
• LOTUS: LTS0231426
• wikiData: Q77518069