UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-Hydroxyphenylacetic acid 4-Hydroxyphenylacetic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 900 0.77 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 1020 0.76 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) 0.88 2.07 -47.22 1 3 -1 60 151.141 2 ↓

Analogs

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Popular Name: 2-(4-hydroxyphenyl)acetamide 2-(4-hydroxyphenyl)acetamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 9120 0.64 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 850 0.77 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 840 0.77 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 910 0.77 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) 0.37 -0.89 -11.39 3 3 0 63 151.165 2 ↓

Analogs

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Popular Name: (2R)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic (2R)-3-(3-chloro-4-hydroxy-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 840 0.39 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 1150 0.38 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1030 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) -0.23 3.59 -51.37 2 7 -1 116 326.712 7 ↓

Analogs

34596490
34596490

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Popular Name: 2-(4-Hydroxyphenyl)ethanol 2-(4-Hydroxyphenyl)ethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 8700 0.71 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 850 0.85 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 1080 0.84 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 1100 0.83 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) 1.00 -0.27 -4.99 2 2 0 40 138.166 2 ↓

Analogs

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Popular Name: 4H-Imidazol-4-one, 2-amino-5-[(3,4-dihydroxyphenyl)methylene]-1,5-dihydro-, (5Z)- (9CI) 4H-Imidazol-4-one, 2-amino-5-[(3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 920 0.53 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 910 0.53 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 950 0.53 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 900 0.53 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) -0.07 -1.13 -17.95 5 6 0 112 219.2 1 ↓

Analogs

2584602
2584602

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Popular Name: 3-Chloro-4-hydroxyphenylacetic acid 3-Chloro-4-hydroxyphenylacetic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 8600 0.59 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 1120 0.69 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 1080 0.70 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) 1.75 2.62 -44.68 1 3 -1 60 185.586 2 ↓

Parameters Provided:

target.name = Q3I4V7-1-F
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 'Q3I4V7-1-F' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q3I4V7-1-F&target.type=B10&filter.purchasability=purchasable

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