UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]phenol 2-[4-[(1-phenylpyrazol-4-yl)meth…

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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) 2.71 6.91 -8.62 1 5 0 45 334.423 4 ↓

Analogs

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Popular Name: 1-[(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl]-4-(4-nitrophenyl)piperazine 1-[(5-chloro-3-methyl-1-phenyl-p…

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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) 3.96 10.63 -12.49 0 7 0 70 411.893 5 ↓

Analogs

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Popular Name: 1-[(5-methyl-1-phenyl-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine 1-[(5-methyl-1-phenyl-pyrazol-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 333 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 328 0.31 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 328 0.31 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) 4.07 10.67 -9.37 0 4 0 24 400.448 5 ↓
Mid Mid (pH 6-8) 4.07 12.88 -49.91 1 4 1 26 401.456 5 ↓

Analogs

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Popular Name: 1-(4-Methoxyphenyl)-4-((5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)piperazine 1-(4-Methoxyphenyl)-4-((5-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 126 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 105 0.36 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 105 0.36 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) 3.26 8.94 -9.43 0 5 0 34 362.477 5 ↓
Mid Mid (pH 6-8) 3.26 11.17 -48.13 1 5 1 35 363.485 5 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-4-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazine 1-(4-methoxyphenyl)-4-[(3-methyl…

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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 9.12 -9.74 0 5 0 34 362.477 5 ↓
Mid Mid (pH 6-8) 3.26 11.36 -48.4 1 5 1 35 363.485 5 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazine 1-(4-fluorophenyl)-4-[(3-methyl-…

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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) 3.37 9.95 -9.34 0 4 0 24 350.441 4 ↓
Mid Mid (pH 6-8) 3.37 12.2 -49.86 1 4 1 26 351.449 4 ↓

Analogs

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Popular Name: 1-[[1-(4-fluorophenyl)-5-methyl-pyrazol-4-yl]methyl]-4-(3-methoxyphenyl)piperazine 1-[[1-(4-fluorophenyl)-5-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 5 0.42 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 5 0.42 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) 3.40 9.08 -8.89 0 5 0 34 380.467 5 ↓
Mid Mid (pH 6-8) 3.40 11.33 -47.52 1 5 1 35 381.475 5 ↓

Analogs

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Popular Name: 1-((1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)methyl)-4-(4-methoxyphenyl)piperazine 1-((1-(4-Fluorophenyl)-3,5-dimet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 1690 0.28 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) 3.64 9.33 -9.28 0 5 0 34 394.494 5 ↓
Mid Mid (pH 6-8) 3.64 11.54 -49.7 1 5 1 35 395.502 5 ↓

Analogs

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Popular Name: 1-((3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine 1-((3,5-Dimethyl-1-phenyl-1H-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 1870 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 1870 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) 3.43 9.78 -9.22 0 5 0 34 376.504 5 ↓
Mid Mid (pH 6-8) 3.43 11.99 -40.97 1 5 1 35 377.512 5 ↓

Analogs

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Popular Name: 1-((1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)methyl)-4-(3-methoxyphenyl)piperazine 1-((1-(4-Fluorophenyl)-3,5-dimet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 823 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 20 0.37 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 20 0.37 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) 3.62 9.34 -9.33 0 5 0 34 394.494 5 ↓
Mid Mid (pH 6-8) 3.62 11.55 -48.47 1 5 1 35 395.502 5 ↓

Analogs

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Popular Name: 1-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-4-phenyl-piperazine 1-[(3,5-dimethyl-1-phenyl-pyrazo…

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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) 3.42 10 -8.61 0 4 0 24 346.478 4 ↓
Mid Mid (pH 6-8) 3.42 12.2 -45.62 1 4 1 26 347.486 4 ↓

Analogs

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Popular Name: 1-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine 1-[(3,5-dimethyl-1-phenyl-pyrazo…

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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) 3.48 9.26 -10.33 0 5 0 34 376.504 5 ↓
Mid Mid (pH 6-8) 3.48 11.47 -48.16 1 5 1 35 377.512 5 ↓

Parameters Provided:

ring.id = 10401
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 = 10401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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