UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

70503649
70503649

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Popular Name: N-[(2-hydroxy-1-naphthyl)methyleneamino]-5-(2-naphthyl)-1H-pyrazole-3-carboxamide N-[(2-hydroxy-1-naphthyl)methyle…

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SPHK1-1-E Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1060 0.27 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3800 0.24 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1000 0.27 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 4400 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 5700 0.24 Functional ≤ 10μM
Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other Other 5000 0.24 ADME/T ≤ 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) 5.67 8.9 -15.73 3 6 0 90 406.445 4 ↓
Hi High (pH 8-9.5) 5.68 9.61 -66.81 2 6 -1 93 405.437 4 ↓

Analogs

5353756
5353756
5561892
5561892
13619041
13619041
5030876
5030876

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Popular Name: N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide N-[1-(3,4-dimethoxyphenyl)ethyli…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SPHK1-1-E Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1330 0.28 Binding ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 200 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1800 0.28 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 300 0.31 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 300 0.31 Functional ≤ 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) 3.01 -0.97 -18.93 2 8 0 97 394.431 7 ↓

Analogs

34586986
34586986

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Popular Name: CAY10621 CAY10621

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SPHK1-1-E Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.25 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) 8.23 15.68 -9.38 0 5 0 56 435.649 14 ↓

Parameters Provided:

target.name = SPHK1-1-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 'SPHK1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=SPHK1-1-E&target.type=B10&filter.purchasability=purchasable

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