UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Lomeguatrib Lomeguatrib

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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
MGMT-1-E 6-O-methylguanine-DNA Methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.63 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) 2.04 4.74 -11.86 3 6 0 90 326.179 3 ↓

Analogs

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Popular Name: O6-Benzylguanine O6-Benzylguanine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGMT-1-E 6-O-methylguanine-DNA Methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 620 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) 1.40 5.04 -12.3 3 6 0 90 241.254 3 ↓
Mid Mid (pH 6-8) 1.40 5.96 -34.47 4 6 1 91 242.262 3 ↓

Analogs

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Popular Name: 6-Benzyloxy-5-nitroso-pyrimidine-2,4-diamine 6-Benzyloxy-5-nitroso-pyrimidine…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGMT-1-E 6-O-methylguanine-DNA Methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.54 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) 1.24 2.18 -12.14 4 7 0 116 245.242 4 ↓

Parameters Provided:

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

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