UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4583020
4583020

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Popular Name: [(S)-hydroxy-phenyl-methyl]phosphonic [(S)-hydroxy-phenyl-methyl]phosp…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MANR-1-B Mandelate Racemase (cluster #1 Of 1), Bacterial Bacteria 1100 0.70 Binding ≤ 10μM
MANR-1-B Mandelate Racemase (cluster #1 Of 1), Bacterial Bacteria 4700 0.62 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) -0.01 -0.68 -41.31 2 4 -1 81 187.111 2 ↓

Analogs

4583020
4583020

Draw Identity 99% 90% 80% 70%

Popular Name: [(R)-hydroxy-phenyl-methyl]phosphonic [(R)-hydroxy-phenyl-methyl]phosp…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MANR-1-B Mandelate Racemase (cluster #1 Of 1), Bacterial Bacteria 4700 0.62 Binding ≤ 10μM
MANR-1-B Mandelate Racemase (cluster #1 Of 1), Bacterial Bacteria 4700 0.62 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) -0.01 -0.87 -47.81 2 4 -1 81 187.111 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cupferron Cupferron

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Vendors

And 20 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MANR-1-B Mandelate Racemase (cluster #1 Of 1), Bacterial Bacteria 2670 0.78 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) 1.52 2.76 -4.65 1 4 0 53 138.126 2 ↓
Mid Mid (pH 6-8) 1.52 3.83 -51.48 0 4 -1 56 137.118 2 ↓

Parameters Provided:

annotation.name = MANR_PSEPU
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'MANR\\_PSEPU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=MANR_PSEPU&filter.purchasability=purchasable

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