UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4942480
4942480

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[5-(4-fluorophenyl)-3-(4-metho…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 4200 0.33 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) 3.14 2.66 -10.03 0 4 0 41 312.344 3 ↓

Analogs

4942480
4942480

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[5-(4-fluorophenyl)-3-(4-metho…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 4200 0.33 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) 3.14 2.69 -10.35 0 4 0 41 312.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one 1-[5-(4-chlorophenyl)-3-(4-metho…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 7600 0.31 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) 3.66 1.8 -9.86 0 4 0 41 328.799 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one 1-[5-(4-chlorophenyl)-3-(4-metho…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 7600 0.31 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) 3.66 1.77 -9.47 0 4 0 41 328.799 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzyl-1,1-diketo-1,3-thiazolidin-2-one 3-benzyl-1,1-diketo-1,3-thiazoli…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 1100 0.56 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) 0.87 2.2 -22.9 0 4 0 54 225.269 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[(cyclohexylamino)methylene]-3-hydroxy-cyclohexa-2,5-dien-1-one (4E)-4-[(cyclohexylamino)methyle…

Find On: PubMed — Wikipedia — Google

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 20 0.67 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) 3.12 2.95 -34.49 3 3 1 54 220.292 2 ↓
Hi High (pH 8-9.5) 3.12 4.47 -16.19 2 3 0 57 219.284 2 ↓
Hi High (pH 8-9.5) 3.12 0.83 -6.22 2 3 0 53 219.284 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-[[4-(4-chlorophenyl)thiazol-2-yl]aminoiminomethyl]phenol 4-bromo-2-[[4-(4-chlorophenyl)th…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-1-B Beta-ketoacyl-ACP Synthase III (cluster #1 Of 2), Bacterial Bacteria 6800 0.31 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) 5.36 8.44 -8.11 2 4 0 58 408.708 4 ↓
Hi High (pH 8-9.5) 5.36 9.2 -39.54 1 4 -1 60 407.7 4 ↓

Parameters Provided:

annotation.name = FABH_ECOLI
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\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

Embed Link to Results