UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40848689
40848689

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Popular Name: (3S)-8-fluoro-3-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl-propyl-amino]chromane-5-c (3S)-8-fluoro-3-[[(3R)-6-fluoro-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 181 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 181 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 180.5 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 181 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 180.5 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) 3.81 10.31 -48.05 4 5 1 73 454.541 6 ↓
Hi High (pH 8-9.5) 3.81 8.71 -12.36 3 5 0 71 453.533 6 ↓

Analogs

40848689
40848689

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-fluoro-3-[[(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl-propyl-amino]chromane-5-c (3S)-8-fluoro-3-[[(3S)-6-fluoro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 181 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 181 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 180.5 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 181 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 180.5 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) 3.81 9.9 -46.44 4 5 1 73 454.541 6 ↓
Hi High (pH 8-9.5) 3.81 7.95 -13.3 3 5 0 71 453.533 6 ↓

Parameters Provided:

ring.id = 168139
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 = 168139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168139&filter.purchasability=annotated

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