Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_mkcejshfr277jto1q00q6885f4, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
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-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenyl-propan-2-one 1-[4-[2-[bis(4-fluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 250 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6.5 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 250 0.27 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6.5 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 250 0.27 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) 4.70 14.72 -47.19 1 4 1 34 465.564 10 ↓
Hi High (pH 8-9.5) 4.70 12.52 -12.1 0 4 0 33 464.556 10 ↓
Mid Mid (pH 6-8) 4.70 14.58 -47.4 1 4 1 34 465.564 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-phenyl-propan-2-one 1-[4-(2-benzhydryloxyethyl)piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 10 0.35 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 10 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2500 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) 4.37 14.61 -40.21 1 4 1 34 429.584 10 ↓
Hi High (pH 8-9.5) 4.37 12.41 -10.36 0 4 0 33 428.576 10 ↓
Mid Mid (pH 6-8) 4.37 14.5 -44.41 1 4 1 34 429.584 10 ↓

Parameters Provided:

ring.id = 139306
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 = 139306 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139306&filter.purchasability=annotated

Embed Link to Results