UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20246030
20246030

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Popular Name: N-methyl-N-[[4-[(2-phenyltriazol-4-yl)methylaminomethyl]phenyl]methyl]methanamine N-methyl-N-[[4-[(2-phenyltriazol…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1410 0.34 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) 2.13 1.41 -93.66 3 5 2 51 323.444 7 ↓

Analogs

33809285
33809285
44105891
44105891
44105894
44105894

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Popular Name: DNC012535 DNC012535

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.41 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) 4.09 2.42 -38.61 1 2 1 13 256.369 6 ↓

Analogs

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Popular Name: R048-8071 R048-8071

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAS1-1-E Cycloartenol Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1750 0.29 Binding ≤ 10μM
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
SQHC-2-B Squalene-hopene Cyclase (cluster #2 Of 2), Bacterial Bacteria 60 0.36 Binding ≤ 10μM
ERG7-1-F Lanosterol Synthase (cluster #1 Of 2), Fungal Fungi 210 0.33 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) 6.58 14.52 -40.4 1 3 1 31 449.384 12 ↓
Hi High (pH 8-9.5) 6.58 12.19 -6.86 0 3 0 30 448.376 12 ↓

Analogs

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Popular Name: BIBB515 BIBB515

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAS1-1-E Cycloartenol Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.39 Binding ≤ 10μM
SQHC-2-B Squalene-hopene Cyclase (cluster #2 Of 2), Bacterial Bacteria 2800 0.29 Binding ≤ 10μM
ERG7-1-F Lanosterol Synthase (cluster #1 Of 2), Fungal Fungi 670 0.32 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) 4.01 -3.31 -10.2 0 4 0 41 380.875 3 ↓

Analogs

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Popular Name: (4-chlorophenyl)-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]methanone (4-chlorophenyl)-[4-[(4-imidazol…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERG7-1-E Lanosterol Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.39 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) 2.20 10.53 -11.89 0 5 0 41 380.879 4 ↓
Mid Mid (pH 6-8) 2.20 11.04 -39.83 1 5 1 43 381.887 4 ↓
Mid Mid (pH 6-8) 2.20 12.74 -57.13 1 5 1 43 381.887 4 ↓

Parameters Provided:

target.name = ERG7-1-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 'ERG7-1-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=ERG7-1-E&target.type=B10&filter.purchasability=purchasable

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