UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-4-((4-Bromophenyl)diazenyl)phenol (E)-4-((4-Bromophenyl)diazenyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-6-B Beta-lactamase (cluster #6 Of 6), Bacterial Bacteria 5000 0.46 Binding ≤ 10μM
AMPH-2-B Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial Bacteria 5000 0.46 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) 4.46 4.62 -5.77 1 3 0 45 277.121 2 ↓
Hi High (pH 8-9.5) 4.46 5.4 -38.1 0 3 -1 48 276.113 2 ↓

Analogs

12405071
12405071
17885922
17885922

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Popular Name: Eriochrome blue black b Eriochrome blue black b

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TPOR-1-E Thrombopoietin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.36 Binding ≤ 10μM
AMPC-6-B Beta-lactamase (cluster #6 Of 6), Bacterial Bacteria 10000 0.25 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) 2.83 -8.04 -52.86 2 7 -1 122 393.4 3 ↓

Analogs

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Popular Name: USP) USP)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.21 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
ENPP2-1-E Autotaxin (cluster #1 Of 2), Eukaryotic Eukaryotes 1890 0.17 Binding ≤ 10μM
AMPC-6-B Beta-lactamase (cluster #6 Of 6), Bacterial Bacteria 650 0.19 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) 3.15 5.66 -122.53 4 12 -2 216 650.698 7 ↓

Analogs

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Popular Name: 3-[(4-phenoxyanilino)methylene]-2-benzofuran-1(3H)-one 3-[(4-phenoxyanilino)methylene]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-6-B Beta-lactamase (cluster #6 Of 6), Bacterial Bacteria 5000 0.30 Binding ≤ 10μM
AMPH-2-B Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial Bacteria 5000 0.30 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) 4.86 11.13 -16.69 0 4 0 48 329.355 4 ↓
Mid Mid (pH 6-8) 4.86 10.71 -10.45 0 4 0 48 329.355 4 ↓
Lo Low (pH 4.5-6) 5.50 11.7 -13.92 1 4 0 59 329.355 4 ↓

Analogs

3526872
3526872
36774230
36774230

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Popular Name: N,N'-bis[(E)-salicylideneamino]oxamide N,N'-bis[(E)-salicylideneamino]o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-6-B Beta-lactamase (cluster #6 Of 6), Bacterial Bacteria 4000 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) 2.34 0.68 -15.58 4 8 0 123 326.312 5 ↓
Hi High (pH 8-9.5) 2.34 1.45 -57.06 3 8 -1 126 325.304 5 ↓

Parameters Provided:

target.name = AMPC-6-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 'AMPC-6-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=AMPC-6-B&target.type=B10&filter.purchasability=purchasable

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