UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N1-(2-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide N1-(2-methylphenyl)-3,3,3-triflu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-1-B Cystathionine Beta-lyase MetC (cluster #1 Of 3), Bacterial Bacteria 280 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
Ref Reference (pH 7) 3.74 4.61 -7.82 1 2 0 29 285.187 4 ↓

Analogs

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Popular Name: N1-(2-hydrazino-2-oxoethyl)-2-nitrobenzamide N1-(2-hydrazino-2-oxoethyl)-2-ni…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-1-B Cystathionine Beta-lyase MetC (cluster #1 Of 3), Bacterial Bacteria 4500 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) -1.30 -6.37 -18.39 4 8 0 130 238.203 4 ↓

Analogs

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Popular Name: N-Hydrazinocarbonylmethyl-2-trifluoromethyl-benzamide N-Hydrazinocarbonylmethyl-2-trif…

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-1-B Cystathionine Beta-lyase MetC (cluster #1 Of 3), Bacterial Bacteria 79 0.55 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) -0.36 -4.99 -13.45 4 5 0 84 261.203 4 ↓

Analogs

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Popular Name: N-(2-hydrazino-2-keto-ethyl)-3,5-dinitro-benzamide N-(2-hydrazino-2-keto-ethyl)-3,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-1-B Cystathionine Beta-lyase MetC (cluster #1 Of 3), Bacterial Bacteria 5900 0.37 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) -1.37 1.24 -12.48 4 11 0 176 283.2 5 ↓

Parameters Provided:

target.name = METC-1-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 'METC-1-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=METC-1-B&target.type=B10&filter.purchasability=purchasable

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