UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(trifluoromethyl)-1H-imidazo[5,4-b]pyrazine 2-(trifluoromethyl)-1H-imidazo[5…

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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) 1.02 2.25 -39.22 0 4 -1 53 187.104 1 ↓
Mid Mid (pH 6-8) 1.02 -0.17 -29.89 2 4 1 56 189.12 1 ↓

Analogs

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Popular Name: 2-(trifluoromethyl)-1H-imidazo[5,4-e]pyrazine-5,6-dicarbonitrile 2-(trifluoromethyl)-1H-imidazo[5…

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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) 1.01 3.19 -6.94 1 6 0 102 238.132 1 ↓
Mid Mid (pH 6-8) 1.01 3.63 -40.68 2 6 1 103 239.14 1 ↓

Analogs

39132961
39132961

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Popular Name: 5,6-dimethyl-2-(trifluoromethyl)-1H-imidazo[5,4-e]pyrazine 5,6-dimethyl-2-(trifluoromethyl)…

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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) 1.46 3.82 -10.35 1 4 0 54 216.166 1 ↓
Mid Mid (pH 6-8) 1.46 4.27 -27.49 2 4 1 56 217.174 1 ↓

Analogs

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Popular Name: 2-(2-pyridyl)-3H-imidazo[4,5-b]pyrazine 2-(2-pyridyl)-3H-imidazo[4,5-b]p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPM-1-B Methionine Aminopeptidase (cluster #1 Of 3), Bacterial Bacteria 240 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPM_ECOLI P0AE18 Methionine Aminopeptidase, Ecoli 240 0.62 Binding ≤ 1μM
AMPM_ECOLI P0AE18 Methionine Aminopeptidase, Ecoli 240 0.62 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) 0.99 3.17 -51.81 0 5 -1 66 196.193 1 ↓

Parameters Provided:

ring.id = 40506
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 40506 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40506&filter.purchasability=annotated

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