UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

12366787
12366787

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

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 ↓

Parameters Provided:

target.name = METC-3-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-3-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=METC-3-B&target.type=B10&filter.purchasability=purchasable

Embed Link to Results