UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-methylpiperazin-1-yl)-4-phenyl-3-[2-[(2R)-tetrahydrofuran-2-yl]oxyethyl]quinoline 2-(4-methylpiperazin-1-yl)-4-phe…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.8 0.41 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.8 0.41 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.8 0.41 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.8 0.41 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) 4.76 14.28 -91.09 2 5 2 40 419.569 6 ↓
Mid Mid (pH 6-8) 4.76 13.01 -37.42 1 5 1 39 418.561 6 ↓
Mid Mid (pH 6-8) 4.76 10.55 -8.81 0 5 0 38 417.553 6 ↓

Analogs

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Popular Name: 2-(4-methylpiperazin-1-yl)-4-phenyl-3-[2-[(2S)-tetrahydrofuran-2-yl]oxyethyl]quinoline 2-(4-methylpiperazin-1-yl)-4-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.8 0.41 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.8 0.41 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.8 0.41 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.8 0.41 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) 4.76 14.26 -86.47 2 5 2 40 419.569 6 ↓
Mid Mid (pH 6-8) 4.76 13.08 -40.63 1 5 1 39 418.561 6 ↓
Mid Mid (pH 6-8) 4.76 10.6 -8.52 0 5 0 38 417.553 6 ↓

Analogs

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Popular Name: 4-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-3-[2-[(2R)-tetrahydrofuran-2-yl]oxyethyl]quinoline 4-(2-fluorophenyl)-2-(4-methylpi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.7 0.40 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.7 0.40 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.7 0.40 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.7 0.40 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) 4.87 14.27 -90.43 2 5 2 40 437.559 6 ↓
Mid Mid (pH 6-8) 4.87 13.08 -38.53 1 5 1 39 436.551 6 ↓
Mid Mid (pH 6-8) 4.87 10.6 -10.79 0 5 0 38 435.543 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-3-[2-[(2S)-tetrahydrofuran-2-yl]oxyethyl]quinoline 4-(2-fluorophenyl)-2-(4-methylpi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.7 0.40 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.7 0.40 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 0.7 0.40 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 0.7 0.40 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) 4.87 14.25 -86.25 2 5 2 40 437.559 6 ↓
Mid Mid (pH 6-8) 4.87 13.14 -41.42 1 5 1 39 436.551 6 ↓
Mid Mid (pH 6-8) 4.87 10.67 -9.87 0 5 0 38 435.543 6 ↓

Parameters Provided:

ring.id = 228142
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 = 228142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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