UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Erastin Erastin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDAC2-1-E Voltage-dependent Anion-selective Channel Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
Z100756-1-O SVR (Endothelial Cells) (cluster #1 Of 1), Other Other 2500 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 6000 0.19 Functional ≤ 10μM
Z80491-1-O SK-N-MC (Neuroepithelioma Cells) (cluster #1 Of 4), Other Other 10000 0.18 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 6000 0.19 Functional ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 1), Other Other 900 0.22 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 6000 0.19 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 600 0.22 Functional ≤ 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) 4.96 13.74 -19.57 0 8 0 77 547.055 8 ↓
Mid Mid (pH 6-8) 4.96 15.44 -53.42 1 8 1 78 548.063 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Erastin Erastin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDAC2-1-E Voltage-dependent Anion-selective Channel Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
Z100756-1-O SVR (Endothelial Cells) (cluster #1 Of 1), Other Other 2500 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 6000 0.19 Functional ≤ 10μM
Z80491-1-O SK-N-MC (Neuroepithelioma Cells) (cluster #1 Of 4), Other Other 10000 0.18 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 6000 0.19 Functional ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 1), Other Other 900 0.22 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 6000 0.19 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 600 0.22 Functional ≤ 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) 4.96 13.26 -20.42 0 8 0 77 547.055 8 ↓
Mid Mid (pH 6-8) 4.96 15.49 -56.83 1 8 1 78 548.063 8 ↓

Parameters Provided:

target.name = VDAC2-1-E
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 'VDAC2-1-E' 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=VDAC2-1-E&target.type=B10&filter.purchasability=purchasable

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