UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3983883
3983883

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Popular Name: 2,3,4-Trihydroxybenzophenone 2,3,4-Trihydroxybenzophenone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUXP-1-B Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial Bacteria 4000 0.44 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) 2.36 0.9 -10.41 3 4 0 78 230.219 2 ↓
Hi High (pH 8-9.5) 2.36 1.84 -48.92 2 4 -1 81 229.211 2 ↓

Analogs

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Popular Name: 2,3,4-Trihydroxybenzaldehyde 2,3,4-Trihydroxybenzaldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUXP-1-B Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial Bacteria 4000 0.69 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) 0.70 -1.65 -12.18 3 4 0 78 154.121 1 ↓

Analogs

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Popular Name: Pyrogallol Pyrogallol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 7410 0.80 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 540 0.97 Binding ≤ 10μM
CAH6-5-E Carbonic Anhydrase VI (cluster #5 Of 8), Eukaryotic Eukaryotes 520 0.98 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 4390 0.83 Binding ≤ 10μM
Q9BEG3-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.84 Functional ≤ 10μM
LUXP-1-B Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial Bacteria 2000 0.89 Functional ≤ 10μM
Z50185-2-O Staphylococcus Aureus (cluster #2 Of 4), Other Other 490 0.98 Functional ≤ 10μM
Z50186-1-O Staphylococcus Epidermidis (cluster #1 Of 2), Other Other 990 0.93 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 5660 0.82 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) 0.73 -2.62 -8.63 3 3 0 61 126.111 0 ↓

Analogs

34541434
34541434

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Popular Name: AG-82 AG-82

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
LUXP-1-B Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial Bacteria 3000 0.52 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.49 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) 0.91 -0.8 -14.91 3 5 0 108 202.169 1 ↓
Hi High (pH 8-9.5) 0.91 0.23 -47.75 2 5 -1 111 201.161 1 ↓
Hi High (pH 8-9.5) 0.91 0.11 -52.62 2 5 -1 111 201.161 1 ↓

Analogs

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Popular Name: 4,6-Dinitropyrogallol 4,6-Dinitropyrogallol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUXP-1-B Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial Bacteria 3000 0.52 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) 0.98 2.28 -95.82 1 9 -2 158 214.089 2 ↓
Lo Low (pH 4.5-6) 0.98 1.29 -36.94 2 9 -1 155 215.097 2 ↓

Parameters Provided:

target.name = LUXP-1-B
target.type = F10
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 'LUXP-1-B' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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