UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Thiolactomycin Thiolactomycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAB2-1-B 3-oxoacyl-[acyl-carrier-protein] Synthase 2 (cluster #1 Of 1), Bacterial Bacteria 6000 0.52 Binding ≤ 10μM
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 4000 0.54 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
Mid Mid (pH 6-8) 2.16 5.15 -35.23 0 2 -1 40 209.29 2 ↓

Analogs

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Popular Name: Thiolactomycin Thiolactomycin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAB2-1-B 3-oxoacyl-[acyl-carrier-protein] Synthase 2 (cluster #1 Of 1), Bacterial Bacteria 6000 0.52 Binding ≤ 10μM
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 4000 0.54 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) 2.64 5.73 -4.6 0 2 0 34 210.298 2 ↓
Hi High (pH 8-9.5) 3.46 4.74 -34.91 0 2 -1 40 209.29 2 ↓
Mid Mid (pH 6-8) 2.64 5.59 -4.53 0 2 0 34 210.298 2 ↓

Analogs

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Popular Name: DNC009606 DNC009606

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O77078-1-E Beta-ketoacyl-ACP-synthase III (cluster #1 Of 1), Eukaryotic Eukaryotes 1425 0.37 Binding ≤ 10μM
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 2 0.55 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) 2.89 -1.76 -11.49 0 4 0 68 312.346 2 ↓

Analogs

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Popular Name: DNC014031 DNC014031

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And 9 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-2-B Beta-ketoacyl-ACP Synthase III (cluster #2 Of 2), Bacterial Bacteria 34 0.58 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) 2.46 0.89 -12.64 2 4 0 75 264.302 2 ↓
Hi High (pH 8-9.5) 2.46 1.61 -44.97 1 4 -1 77 263.294 2 ↓

Analogs

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Popular Name: N-[4-(2,5-dihydroxyphenyl)sulfonylphenyl]acetamide N-[4-(2,5-dihydroxyphenyl)sulfon…

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-2-B Beta-ketoacyl-ACP Synthase III (cluster #2 Of 2), Bacterial Bacteria 31 0.50 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) 1.23 -0.88 -18.69 3 6 0 104 307.327 3 ↓
Hi High (pH 8-9.5) 1.23 -0.16 -48.88 2 6 -1 107 306.319 3 ↓

Analogs

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Popular Name: DNC014032 DNC014032

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-2-B Beta-ketoacyl-ACP Synthase III (cluster #2 Of 2), Bacterial Bacteria 138 0.48 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) 4.41 8.19 -10.29 0 2 0 34 282.364 2 ↓

Parameters Provided:

annotation.name = FABH_MYCTU
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 'FABH\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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