UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-benzenesulfonamide 4-bromo-N-[3-[4-(4-methoxyphenyl…

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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) 4.14 6.76 -53.03 2 6 1 63 483.452 8 ↓

Analogs

40972489
40972489

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Popular Name: 4-methoxy-N-[(1S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-propyl]benzenesulfonamide 4-methoxy-N-[(1S)-3-[4-(2-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 580 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 580 0.29 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 580 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) 3.29 7.31 -49.06 2 7 1 72 434.582 9 ↓
Mid Mid (pH 6-8) 3.29 5.1 -11.89 1 7 0 71 433.574 9 ↓

Analogs

40972487
40972487

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Popular Name: 4-methoxy-N-[(1R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-propyl]benzenesulfonamide 4-methoxy-N-[(1R)-3-[4-(2-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 580 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 580 0.29 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 580 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) 3.29 7.24 -46.12 2 7 1 72 434.582 9 ↓
Mid Mid (pH 6-8) 3.29 5.02 -12.18 1 7 0 71 433.574 9 ↓

Analogs

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Popular Name: 3,4-difluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 3,4-difluoro-N-[3-(4-phenylpiper…

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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) 3.15 7.63 -54.69 2 5 1 54 396.483 7 ↓
Mid Mid (pH 6-8) 3.15 5.4 -11.78 1 5 0 53 395.475 7 ↓

Analogs

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Popular Name: 3-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 3-methoxy-N-[3-(4-phenylpiperazi…

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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) 2.93 6.8 -51.4 2 6 1 63 390.529 8 ↓

Analogs

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Popular Name: 2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 2-methoxy-N-[3-(4-phenylpiperazi…

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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) 2.90 7.3 -53.45 2 6 1 63 390.529 8 ↓

Analogs

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Popular Name: 2,6-difluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 2,6-difluoro-N-[3-(4-phenylpiper…

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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) 3.13 7.75 -52.18 2 5 1 54 396.483 7 ↓

Analogs

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Popular Name: 4-acetyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 4-acetyl-N-[3-(4-phenylpiperazin…

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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) 2.79 7.98 -55.23 2 6 1 71 402.54 8 ↓

Analogs

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Popular Name: 3-acetyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 3-acetyl-N-[3-(4-phenylpiperazin…

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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) 2.77 7.91 -54.37 2 6 1 71 402.54 8 ↓
Mid Mid (pH 6-8) 2.77 5.77 -16.93 1 6 0 70 401.532 8 ↓

Analogs

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Popular Name: 2-ethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 2-ethoxy-N-[3-(4-phenylpiperazin…

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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) 3.28 8.23 -53.83 2 6 1 63 404.556 9 ↓
Mid Mid (pH 6-8) 3.28 6.01 -12.74 1 6 0 62 403.548 9 ↓

Analogs

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Popular Name: 5-fluoro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 5-fluoro-2-methoxy-N-[3-(4-pheny…

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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) 3.04 7.37 -55.8 2 6 1 63 408.519 8 ↓
Mid Mid (pH 6-8) 3.04 5.16 -13.37 1 6 0 62 407.511 8 ↓

Analogs

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Popular Name: N-[3-(4-phenylpiperazin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide N-[3-(4-phenylpiperazin-1-yl)pro…

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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) 3.79 8.51 -52.76 2 5 1 54 428.5 8 ↓
Mid Mid (pH 6-8) 3.79 6.28 -10.8 1 5 0 53 427.492 8 ↓

Analogs

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Popular Name: N-[3-(4-phenylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide N-[3-(4-phenylpiperazin-1-yl)pro…

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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) 3.77 8.53 -53.89 2 5 1 54 428.5 8 ↓
Mid Mid (pH 6-8) 3.77 6.3 -11.85 1 5 0 53 427.492 8 ↓

Analogs

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Popular Name: 2,4-dichloro-5-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide 2,4-dichloro-5-methyl-N-[3-(4-ph…

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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) 4.56 8.64 -48.92 2 5 1 54 443.42 7 ↓
Mid Mid (pH 6-8) 4.56 6.42 -9.13 1 5 0 53 442.412 7 ↓

Analogs

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Popular Name: N-[3-(4-phenylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzenesulfonamide N-[3-(4-phenylpiperazin-1-yl)pro…

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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) 3.87 7.3 -52.33 2 6 1 63 444.499 9 ↓
Mid Mid (pH 6-8) 3.87 5.07 -10.5 1 6 0 62 443.491 9 ↓

Parameters Provided:

ring.id = 103624
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 = 103624 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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