UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ergosterol peroxide ergosterol peroxide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 6300 0.23 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) 6.71 10.58 -5.63 1 3 0 39 428.657 4 ↓

Analogs

33990517
33990517
33990518
33990518

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Popular Name: Bardoxolone Bardoxolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 14.28 -54.47 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 12.34 -18.86 1 5 0 95 491.672 1 ↓

Analogs

33990518
33990518
38145542
38145542
13834866
13834866

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Popular Name: CDDO CDDO

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 14.97 -76.09 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 13.09 -21.16 1 5 0 95 491.672 1 ↓

Analogs

38145542
38145542
33990517
33990517
13834866
13834866

Draw Identity 99% 90% 80% 70%

Popular Name: CDDO CDDO

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 15.03 -70.39 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 13.29 -20.33 1 5 0 95 491.672 1 ↓

Analogs

33990517
33990517
33990518
33990518

Draw Identity 99% 90% 80% 70%

Popular Name: CDDO CDDO

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 14.07 -55.99 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 12.09 -19.71 1 5 0 95 491.672 1 ↓

Parameters Provided:

target.name = NOS2-5-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 'NOS2-5-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=NOS2-5-E&target.type=B10&filter.purchasability=purchasable

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