UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14285467
14285467
43706449
43706449

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Popular Name: N,N-Dimethylsphingosine N,N-Dimethylsphingosine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-2-E Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.32 Binding ≤ 10μM
SPHK1-2-E Sphingosine Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.30 -0.39 -33.45 3 3 1 44 328.561 16 ↓

Analogs

8437621
8437621
14285467
14285467

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Popular Name: 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))-; C20H41NO2; LS-172527; N,N-DMS; N,N-dimethylsphingosine 4-Octadecene-1,3-diol, 2-(dimeth…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-2-E Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.32 Binding ≤ 10μM
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.30 10.79 -30.67 3 3 1 45 328.561 16 ↓
Hi High (pH 8-9.5) 6.30 8.34 -4.05 2 3 0 44 327.553 16 ↓

Parameters Provided:

target.name = CETP-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CETP-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=CETP-2-E&target.type=B10&filter.purchasability=purchasable

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