Blomhotin

Details

• Internal ID: 36a3321c-8db6-4c25-99d8-e30e5b8ef14c
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• InChI: InChI=1S/C52H83N17O13/c1-3-29(2)41(49(80)68-25-8-14-34(68)44(75)63-32(50(81)82)12-5-21-58-52(55)56)64-45(76)35-15-7-24-67(35)47(78)36-16-9-22-65(36)40(72)28-60-43(74)33-13-6-23-66(33)48(79)37-17-10-26-69(37)46(77)31(11-4-20-57-51(53)54)62-39(71)27-59-42(73)30-18-19-38(70)61-30/h29-37,41H,3-28H2,1-2H3,(H,59,73)(H,60,74)(H,61,70)(H,62,71)(H,63,75)(H,64,76)(H,81,82)(H4,53,54,57)(H4,55,56,58)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,41-/m0/s1
• InChI Key: PKFRTKLTOXCPMQ-VBIYNZGFSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₃N₁₇O₁₃
• Molecular Weight: 1154.30 g/mol
• Exact Mass: 1153.63562577 g/mol
• Topological Polar Surface Area (TPSA): 442.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.86
• H-Bond Acceptor: 14
• H-Bond Donor: 11
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7387	73.87%
Caco-2	-	0.8563	85.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4823	48.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8301	83.01%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9410	94.10%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8111	81.11%
CYP3A4 substrate	+	0.7059	70.59%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.9738	97.38%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8645	86.45%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	+	0.5355	53.55%
CYP inhibitory promiscuity	-	0.9960	99.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5989	59.89%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.9212	92.12%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6522	65.22%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5470	54.70%
skin sensitisation	-	0.8706	87.06%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8229	82.29%
Acute Oral Toxicity (c)	III	0.6048	60.48%
Estrogen receptor binding	+	0.7477	74.77%
Androgen receptor binding	+	0.7174	71.74%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	+	0.5894	58.94%
Aromatase binding	+	0.7180	71.80%
PPAR gamma	+	0.6849	68.49%
Honey bee toxicity	-	0.8148	81.48%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.5170	51.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL204	P00734	Thrombin	99.76%	96.01%
CHEMBL230	P35354	Cyclooxygenase-2	99.07%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.97%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	97.81%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	97.18%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.53%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.18%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.04%	94.66%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.51%	98.24%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.41%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	93.85%	98.10%
CHEMBL4644	P41968	Melanocortin receptor 3	93.82%	99.52%
CHEMBL4608	P33032	Melanocortin receptor 5	93.63%	97.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.45%	95.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.04%	97.64%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.70%	95.52%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.58%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.58%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.87%	93.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.60%	99.18%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.60%	100.00%
CHEMBL236	P41143	Delta opioid receptor	90.36%	99.35%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.36%	96.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.20%	96.38%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	89.60%	94.05%
CHEMBL3837	P07711	Cathepsin L	89.21%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.88%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.88%	93.00%
CHEMBL4208	P20618	Proteasome component C5	87.50%	90.00%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	87.34%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.09%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.05%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	87.02%	96.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.98%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.85%	98.59%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.80%	96.03%
CHEMBL220	P22303	Acetylcholinesterase	86.45%	94.45%
CHEMBL3202	P48147	Prolyl endopeptidase	85.94%	90.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL3691	Q13822	Autotaxin	85.72%	96.39%
CHEMBL221	P23219	Cyclooxygenase-1	85.18%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.06%	94.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	84.81%	98.77%
CHEMBL340	P08684	Cytochrome P450 3A4	84.77%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.74%	97.50%
CHEMBL5028	O14672	ADAM10	84.50%	97.50%
CHEMBL3784	Q09472	Histone acetyltransferase p300	84.31%	93.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.83%	90.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.78%	90.08%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	83.44%	93.90%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	83.37%	82.50%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.28%	92.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.04%	96.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.56%	92.88%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.19%	96.21%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.89%	88.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.84%	95.36%
CHEMBL259	P32245	Melanocortin receptor 4	81.64%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.45%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.12%	93.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.05%	94.33%
CHEMBL261	P00915	Carbonic anhydrase I	81.02%	96.76%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.78%	82.38%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.64%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	80.01%	80.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101037291
• LOTUS: LTS0260477
• wikiData: Q105210394