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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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 ↓

Analogs

12366787
12366787

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Popular Name: 2-bromobenzyl 9-hydroxyimino-2,7-dinitro-9H-4-fluorenecarboxylate 2-bromobenzyl 9-hydroxyimino-2,7…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-3-B Cystathionine Beta-lyase MetC (cluster #3 Of 3), Bacterial Bacteria 530 0.27 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) 5.60 1.15 -9.69 1 10 0 150 498.245 6 ↓

Analogs

5683818
5683818
5683825
5683825
21789265
21789265

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Popular Name: 4-Methylbenzenesulfonhydrazide 4-Methylbenzenesulfonhydrazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-2-B Cystathionine Beta-lyase MetC (cluster #2 Of 3), Bacterial Bacteria 2200 0.66 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) 0.84 -0.1 -8.8 3 4 0 72 186.236 2 ↓

Analogs

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Popular Name: 5-(Pyridin-2-yl)thiophene-2-sulfonohydrazide 5-(Pyridin-2-yl)thiophene-2-sulf…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-3-B Cystathionine Beta-lyase MetC (cluster #3 Of 3), Bacterial Bacteria 3400 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) 1.11 0.2 -12.03 3 5 0 85 255.324 3 ↓
Hi High (pH 8-9.5) 1.11 0.29 -23.2 3 5 0 89 255.324 3 ↓

Analogs

34955830
34955830
34955919
34955919

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Popular Name: 3,4-DICHLOROBENZENESULPHONYLHYDRAZIDE 3,4-DICHLOROBENZENESULPHONYLHYDR…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-2-B Cystathionine Beta-lyase MetC (cluster #2 Of 3), Bacterial Bacteria 1800 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) 1.68 0.28 -18.5 3 4 0 76 241.099 2 ↓
Lo Low (pH 4.5-6) 1.68 0.19 -9.07 3 4 0 72 241.099 2 ↓

Analogs

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Popular Name: 1-[3-(3,4-dichlorophenyl)-5-isoxazolyl]-2-{[4-(2-thienyl)-2-pyrimidinyl]sulfanyl}-1-ethanone 1-[3-(3,4-dichlorophenyl)-5-isox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-3-B Cystathionine Beta-lyase MetC (cluster #3 Of 3), Bacterial Bacteria 2700 0.28 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) 5.77 -0.14 -10.34 0 5 0 68 448.356 6 ↓

Analogs

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Popular Name: 5-chlorothiophene-2-sulfonohydrazide 5-chlorothiophene-2-sulfonohydra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-2-B Cystathionine Beta-lyase MetC (cluster #2 Of 3), Bacterial Bacteria 6900 0.66 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) 1.14 -1.1 -18.79 3 4 0 76 212.683 2 ↓

Parameters Provided:

annotation.name = METC_ECOLI
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'METC\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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