UCSF
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Analogs

40848689
40848689

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

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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 9 0.33 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 347 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 117.5 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 116 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 117.5 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 116 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) 3.80 10.69 -45.88 4 5 1 73 466.552 6 ↓
Hi High (pH 8-9.5) 3.80 9.2 -13.35 3 5 0 71 465.544 6 ↓

Analogs

40848689
40848689

Draw Identity 99% 90% 80% 70%

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

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 9 0.33 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 347 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 117.5 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 116 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 117.5 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 116 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) 3.80 11.19 -46.33 4 5 1 73 466.552 6 ↓
Hi High (pH 8-9.5) 3.80 9.52 -12.26 3 5 0 71 465.544 6 ↓

Parameters Provided:

ring.id = 168141
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 = 168141 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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