UCSF
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Analogs

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Popular Name: (R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide (R)-4-((Diethylamino)methyl)-N-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MBTP1-1-E Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.32 Binding ≤ 10μM
MBTP1-1-E Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.29 Binding ≤ 10μM
Z102280-1-O Liver (cluster #1 Of 1), Other Other 300 0.30 Functional ≤ 10μM
Z102342-1-O Liver (cluster #1 Of 1), Other Other 600 0.29 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 600 0.29 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) 3.18 11.57 -82.46 3 5 2 51 411.59 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide (R)-4-((Diethylamino)methyl)-N-(…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MBTP1-1-E Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.29 Binding ≤ 10μM
MBTP1-1-E Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic Eukaryotes 970 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) 3.18 11.56 -84.25 3 5 2 51 411.59 10 ↓

Parameters Provided:

annotation.name = MBTP1_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'MBTP1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=MBTP1_HUMAN&filter.purchasability=purchasable

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