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Analogs

40848537
40848537

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Popular Name: 1-[2-[(3R)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methyl-phenyl]-N,N-dibutyl-5-me 1-[2-[(3R)-3-(aminomethyl)-3,4-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 175 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 175 0.25 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 175 0.25 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) 4.15 14.41 -52.49 3 7 1 86 516.71 10 ↓
Hi High (pH 8-9.5) 4.15 14.03 -12.99 2 7 0 84 515.702 10 ↓

Analogs

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Popular Name: 1-[2-[(3R)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methyl-phenyl]-N,N-dibutyl-4-ch 1-[2-[(3R)-3-(aminomethyl)-3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 42 0.26 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 42 0.26 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) 4.75 14.86 -53.37 3 7 1 86 551.155 10 ↓
Hi High (pH 8-9.5) 4.75 14.93 -14.47 2 7 0 84 550.147 10 ↓

Parameters Provided:

ring.id = 168555
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 168555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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