UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4008295
4008295

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Popular Name: ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate ethyl 4-[2-hydroxy-3-(isopropyla…

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Vendors

And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
NMT1-1-E Peptide N-myristoyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.35 Binding ≤ 10μM
NMT2-1-E Peptide N-myristoyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.35 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) 2.91 5.78 -48.97 3 6 1 86 336.408 9 ↓
Hi High (pH 8-9.5) 2.91 4.57 -10.54 2 6 0 81 335.4 9 ↓

Analogs

4008294
4008294

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate ethyl 4-[2-hydroxy-3-(isopropyla…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
NMT1-1-E Peptide N-myristoyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.35 Binding ≤ 10μM
NMT2-1-E Peptide N-myristoyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.35 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) 2.91 5.81 -48.86 3 6 1 86 336.408 9 ↓
Hi High (pH 8-9.5) 2.91 4.55 -10.45 2 6 0 81 335.4 9 ↓

Parameters Provided:

target.name = NMT1-1-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 'NMT1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NMT1-1-E&target.type=B10&filter.purchasability=purchasable

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