UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13776384
13776384
33995321
33995321
19526
19526

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Popular Name: 2-amino-4-(3,4-dichlorophenyl)-4-oxo-butanoic 2-amino-4-(3,4-dichlorophenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KMO-1-E Kynurenine 3-monooxygenase (cluster #1 Of 2), Eukaryotic Eukaryotes 330 0.57 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) -0.33 -2 -36.65 3 4 0 84 262.092 4 ↓

Analogs

33995321
33995321
19526
19526
19529
19529

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxo-butanoic (2R)-2-amino-4-(3,4-dichlorophen…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KMO-1-E Kynurenine 3-monooxygenase (cluster #1 Of 2), Eukaryotic Eukaryotes 330 0.57 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) -0.33 4.01 -36.66 3 4 0 85 262.092 4 ↓

Parameters Provided:

annotation.name = KMO_HUMAN
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 'KMO\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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