UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,4S)-1-(4,4-diphenylbut-3-enyl)-4-hydroxy-piperidine-3-carboxylic (3R,4S)-1-(4,4-diphenylbut-3-eny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S6A13_RAT P31646 GABA Transporter 2, Rat 260 0.35 Binding ≤ 1μM
S6A11_RAT P31647 GABA Transporter 3, Rat 260 0.35 Binding ≤ 1μM
S6A13_RAT P31646 GABA Transporter 2, Rat 260 0.35 Binding ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 260 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) 2.80 11.33 -53.7 2 4 0 65 351.446 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1-(4,4-diphenylbut-3-enyl)-4-hydroxy-piperidine-3-carboxylic (3R,4R)-1-(4,4-diphenylbut-3-eny…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S6A13_RAT P31646 GABA Transporter 2, Rat 260 0.35 Binding ≤ 1μM
S6A11_RAT P31647 GABA Transporter 3, Rat 260 0.35 Binding ≤ 1μM
S6A13_RAT P31646 GABA Transporter 2, Rat 260 0.35 Binding ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 260 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) 2.80 11.82 -55.39 2 4 0 65 351.446 6 ↓

Analogs

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Popular Name: (3R)-1-[(E)-4-(2-bromophenyl)-4-phenyl-but-3-enyl]piperidine-3-carboxylic (3R)-1-[(E)-4-(2-bromophenyl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A1_HUMAN P30531 GABA Transporter 1, Human 199.526231 0.36 Binding ≤ 1μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 199.526231 0.36 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) 4.84 14.92 -48.72 1 3 0 45 414.343 6 ↓
Hi High (pH 8-9.5) 4.84 12.7 -47.25 0 3 -1 43 413.335 6 ↓

Analogs

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Popular Name: (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic (3R)-1-[(E)-4-phenyl-4-[2-(trifl…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 646 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A1_HUMAN P30531 GABA Transporter 1, Human 645.654229 0.29 Binding ≤ 1μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 645.654229 0.29 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) 5.00 14.25 -49.38 1 4 0 54 419.443 8 ↓
Hi High (pH 8-9.5) 5.00 12.02 -47.74 0 4 -1 53 418.435 8 ↓

Parameters Provided:

ring.id = 93444
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 = 93444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93444&filter.purchasability=annotated

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