UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4028795
4028795

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Popular Name: 5,5'-Methylenedisalicylic acid 5,5'-Methylenedisalicylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 4900 0.35 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) 3.72 6.17 -130.1 2 6 -2 121 286.239 4 ↓

Analogs

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Popular Name: 2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid 2-chloro-5-(2,5-dimethyl-1H-pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-5-E Cathepsin B (cluster #5 Of 6), Eukaryotic Eukaryotes 7300 0.42 Binding ≤ 10μM
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 7600 0.42 Binding ≤ 10μM
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 1520 0.48 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) 3.03 8.43 -48.77 0 3 -1 45 248.689 2 ↓

Analogs

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Popular Name: 4-(2,5-Dimethyl-pyrrol-1-yl)-2-hydroxy-benzoic acid 4-(2,5-Dimethyl-pyrrol-1-yl)-2-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 6700 0.43 Binding ≤ 10μM
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.44 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) 2.76 6.08 -47.29 1 4 -1 65 230.243 2 ↓

Analogs

5361010
5361010
5361014
5361014

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Popular Name: 2-[(2-amino-2-carboxy-ethyl)sulfanylmethyl]-5-phenyl-furan-3-carboxylic 2-[(2-amino-2-carboxy-ethyl)sulf…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 4100 0.34 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) -0.24 7.85 -67.26 3 6 -1 121 320.346 7 ↓
Hi High (pH 8-9.5) -0.24 7.53 -104.33 2 6 -2 119 319.338 7 ↓

Analogs

5361010
5361010
5361014
5361014

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Popular Name: 2-[(2-amino-2-carboxy-ethyl)sulfanylmethyl]-5-phenyl-furan-3-carboxylic 2-[(2-amino-2-carboxy-ethyl)sulf…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 4100 0.34 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) -0.24 7.83 -76.95 3 6 -1 121 320.346 7 ↓
Hi High (pH 8-9.5) -0.24 7.49 -106.22 2 6 -2 119 319.338 7 ↓

Analogs

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Popular Name: N-Oleoyl Dopamine N-Oleoyl Dopamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 3000 0.26 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.24 Functional ≤ 10μM
Z80178-1-O J774.A1 (Macrophage Cells) (cluster #1 Of 3), Other Other 5000 0.25 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) 8.28 -2.01 -13.81 3 4 0 69 417.634 18 ↓

Analogs

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Popular Name: 5-[(2,4-dihydroxyphenyl)methyl]-2-thioxo-imidazol-4-one 5-[(2,4-dihydroxyphenyl)methyl]-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 3700 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

Analogs

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Popular Name: 2-(2-furylcarbonyl)-3-(5-nitro-2-thienyl)acrylonitrile 2-(2-furylcarbonyl)-3-(5-nitro-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 6600 0.38 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) 2.59 3.38 -14.5 0 6 0 99 274.257 4 ↓

Analogs

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Popular Name: Amiodarone hydrochloride Amiodarone hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.24 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.34 Binding ≤ 10μM
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.25 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
THA-1-E Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.28 Binding ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
CP2C8-1-E Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.26 ADME/T ≤ 10μM
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 3500 0.25 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 62 0.33 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2500 0.25 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.23 Functional ≤ 10μM
Z80773-1-O CHRC/5 Cell Line (cluster #1 Of 1), Other Other 2300 0.25 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) 8.36 2.42 -36.05 1 4 1 43 646.327 11 ↓

Parameters Provided:

target.name = LEF-2-B
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 'LEF-2-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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