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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine 1-(2-benzylprop-2-enyl)-4-[2-[bi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.29 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 430 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 100 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 430 0.26 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 100 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 430 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) 6.11 15.87 -42.17 1 3 1 17 463.592 10 ↓
Hi High (pH 8-9.5) 6.11 13.55 -6.6 0 3 0 16 462.584 10 ↓
Mid Mid (pH 6-8) 6.11 15.96 -44.59 1 3 1 17 463.592 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-benzhydryloxyethyl)-4-(2-benzylprop-2-enyl)piperazine 1-(2-benzhydryloxyethyl)-4-(2-be…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 410 0.28 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3300 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 410 0.28 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 410 0.28 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3300 0.24 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) 5.78 15.6 -38.92 1 3 1 17 427.612 10 ↓
Hi High (pH 8-9.5) 5.78 13.22 -5.42 0 3 0 16 426.604 10 ↓
Mid Mid (pH 6-8) 5.78 15.63 -36.91 1 3 1 17 427.612 10 ↓

Parameters Provided:

ring.id = 139308
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 = 139308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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