UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-piperazine 1-[2-(4-fluorophenyl)ethyl]-4-(4…

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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) 3.27 6.66 -9.77 0 4 0 41 366.433 5 ↓
Mid Mid (pH 6-8) 3.27 8.88 -56.63 1 4 1 42 367.441 5 ↓

Analogs

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Popular Name: 1-[2-(2,4-difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-piperazine 1-[2-(2,4-difluorophenyl)ethyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3785 0.29 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 4869 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.4 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4869 0.29 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.4 0.45 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 3785 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) 3.37 6.72 -9.94 0 4 0 41 384.423 5 ↓
Mid Mid (pH 6-8) 3.37 8.95 -53.3 1 4 1 42 385.431 5 ↓

Analogs

13014379
13014379

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Popular Name: (1S)-1-(5-fluoro-2-methoxy-phenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanol (1S)-1-(5-fluoro-2-methoxy-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) 3.41 5.12 -12.03 1 6 0 70 436.549 8 ↓

Analogs

13014377
13014377

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Popular Name: (1R)-1-(5-fluoro-2-methoxy-phenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanol (1R)-1-(5-fluoro-2-methoxy-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) 3.41 4.92 -12.17 1 6 0 70 436.549 8 ↓

Analogs

13014385
13014385

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Popular Name: (1R)-1-(4-isopropylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanol (1R)-1-(4-isopropylphenyl)-2-[4-…

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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) 4.34 6.56 -11 1 5 0 61 456.53 7 ↓

Analogs

13014382
13014382

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Popular Name: (1S)-1-(4-isopropylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanol (1S)-1-(4-isopropylphenyl)-2-[4-…

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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) 4.34 6.45 -11.15 1 5 0 61 456.53 7 ↓

Analogs

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Popular Name: 4-chloro-3-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 4-chloro-3-(4-phenethylpiperazin…

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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) 3.46 7.32 -48.99 0 6 -1 81 407.899 6 ↓

Analogs

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Popular Name: 2-chloro-5-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 2-chloro-5-(4-phenethylpiperazin…

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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 7.52 -51 0 6 -1 81 407.899 6 ↓

Analogs

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Popular Name: 2,4-dichloro-5-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 2,4-dichloro-5-(4-phenethylpiper…

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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) 3.73 7.67 -46.36 0 6 -1 81 442.344 6 ↓

Analogs

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Popular Name: 3-(4-phenethylpiperazin-1-yl)sulfonylbenzoic 3-(4-phenethylpiperazin-1-yl)sul…

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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) 2.83 7.13 -53.02 0 6 -1 81 373.454 6 ↓

Analogs

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Popular Name: 4-methoxy-3-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 4-methoxy-3-(4-phenethylpiperazi…

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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) 2.84 6.9 -55.7 0 7 -1 90 403.48 7 ↓

Analogs

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Popular Name: 2-bromo-5-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 2-bromo-5-(4-phenethylpiperazin-…

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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) 3.26 7.62 -50.11 0 6 -1 81 452.35 6 ↓

Analogs

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Popular Name: 2-methyl-5-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 2-methyl-5-(4-phenethylpiperazin…

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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 7.77 -54.4 0 6 -1 81 387.481 6 ↓

Analogs

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Popular Name: 2-fluoro-5-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 2-fluoro-5-(4-phenethylpiperazin…

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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) 2.61 7.16 -54.37 0 6 -1 81 391.444 6 ↓

Analogs

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Popular Name: 4-bromo-3-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 4-bromo-3-(4-phenethylpiperazin-…

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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) 3.59 7.37 -48.81 0 6 -1 81 452.35 6 ↓

Analogs

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Popular Name: 4-(4-phenethylpiperazin-1-yl)sulfonylbenzoic 4-(4-phenethylpiperazin-1-yl)sul…

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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) 2.86 7.09 -49.64 0 6 -1 81 373.454 6 ↓

Analogs

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Popular Name: 3,4-dimethyl-5-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 3,4-dimethyl-5-(4-phenethylpiper…

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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) 3.61 8.07 -57.94 0 6 -1 81 401.508 6 ↓

Analogs

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Popular Name: 4-fluoro-3-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 4-fluoro-3-(4-phenethylpiperazin…

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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) 2.95 7.07 -48.64 0 6 -1 81 391.444 6 ↓

Analogs

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Popular Name: 4-methyl-3-(4-phenethylpiperazin-1-yl)sulfonyl-benzoic 4-methyl-3-(4-phenethylpiperazin…

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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) 3.23 7.48 -56.74 0 6 -1 81 387.481 6 ↓

Analogs

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Popular Name: 3-[4-(4-phenethylpiperazin-1-yl)sulfonylphenyl]propanoic 3-[4-(4-phenethylpiperazin-1-yl)…

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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) 2.89 8.67 -48.24 0 6 -1 81 401.508 8 ↓

Analogs

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Popular Name: (2S)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol (2S)-1-[4-(2-nitrophenyl)sulfony…

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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) 3.32 7.56 -24.41 1 8 0 107 473.473 7 ↓
Lo Low (pH 4.5-6) 3.32 9.29 -72.01 2 8 1 108 474.481 7 ↓

Analogs

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Popular Name: (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol (2R)-1-[4-(2-nitrophenyl)sulfony…

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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) 3.32 7.74 -24.61 1 8 0 107 473.473 7 ↓
Lo Low (pH 4.5-6) 3.32 9.46 -72.48 2 8 1 108 474.481 7 ↓

Parameters Provided:

ring.id = 61328
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 = 61328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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