UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-di 2-[5-(4-chlorophenyl)-1H-pyrazol…

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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) 3.51 5.17 -41.81 4 7 1 92 444.939 6 ↓
Mid Mid (pH 6-8) 3.51 5.93 -42.8 3 7 0 95 443.931 6 ↓

Analogs

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Popular Name: 2-[5-(3-chlorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-di 2-[5-(3-chlorophenyl)-1H-pyrazol…

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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 5.16 -42.01 4 7 1 92 444.939 6 ↓
Mid Mid (pH 6-8) 3.48 5.92 -43.52 3 7 0 95 443.931 6 ↓

Analogs

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Popular Name: 2-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-dim 2-[5-(4-bromophenyl)-1H-pyrazol-…

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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) 3.64 5.28 -41.76 4 7 1 92 489.39 6 ↓
Mid Mid (pH 6-8) 3.64 6.03 -42.68 3 7 0 95 488.382 6 ↓

Analogs

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Popular Name: 2-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-dimethoxy-6-[5-(4-methoxyphenyl)-1H-pyraz 2-[(2R,3S)-2-(hydroxymethyl)-1-m…

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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 3.95 -43.03 4 8 1 101 440.52 7 ↓
Mid Mid (pH 6-8) 2.89 4.71 -45.27 3 8 0 104 439.512 7 ↓

Analogs

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Popular Name: 2-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-di 2-[5-(4-fluorophenyl)-1H-pyrazol…

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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) 2.99 4.72 -42.3 4 7 1 92 428.484 6 ↓
Mid Mid (pH 6-8) 2.99 5.48 -43.11 3 7 0 95 427.476 6 ↓

Analogs

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Popular Name: 2-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-dimethoxy-6-[5-(2-methoxyphenyl)-1H-pyraz 2-[(2R,3S)-2-(hydroxymethyl)-1-m…

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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 4.15 -43.21 4 8 1 101 440.52 7 ↓
Mid Mid (pH 6-8) 2.84 4.91 -47.59 3 8 0 104 439.512 7 ↓

Analogs

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Popular Name: 2-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3 2-[5-(2,4-dimethoxyphenyl)-1H-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-1-F Tyrosinase (cluster #1 Of 8), Fungal Fungi 960 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 840 0.25 Binding ≤ 1μM
TYRO_AGABI O42713 Tyrosinase, Agabi 1750 0.24 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) 2.87 3.45 -43.94 4 9 1 111 470.546 8 ↓
Mid Mid (pH 6-8) 2.87 4.2 -47.33 3 9 0 113 469.538 8 ↓

Analogs

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Popular Name: 2-[5-(2-bromophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-dim 2-[5-(2-bromophenyl)-1H-pyrazol-…

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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 5.31 -41.94 4 7 1 92 489.39 6 ↓
Mid Mid (pH 6-8) 3.59 6.06 -44.88 3 7 0 95 488.382 6 ↓

Analogs

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Popular Name: 2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-di 2-[5-(2-fluorophenyl)-1H-pyrazol…

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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) 2.94 4.75 -43.02 4 7 1 92 428.484 6 ↓
Mid Mid (pH 6-8) 2.94 5.5 -46.58 3 7 0 95 427.476 6 ↓

Analogs

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Popular Name: 2-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3, 2-[5-(2,4-dichlorophenyl)-1H-pyr…

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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) 4.11 5.71 -41.11 4 7 1 92 479.384 6 ↓
Mid Mid (pH 6-8) 4.11 6.46 -42.14 3 7 0 95 478.376 6 ↓

Analogs

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Popular Name: 2-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-di 2-[5-(2-chlorophenyl)-1H-pyrazol…

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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 5.2 -42.04 4 7 1 92 444.939 6 ↓
Mid Mid (pH 6-8) 3.46 5.95 -45.23 3 7 0 95 443.931 6 ↓

Analogs

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Popular Name: 2-[5-(2-chloro-4-nitro-phenyl)-1H-pyrazol-3-yl]-6-[(2R,3S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-y 2-[5-(2-chloro-4-nitro-phenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-1-F Tyrosinase (cluster #1 Of 8), Fungal Fungi 9850 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 9850 0.21 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 5.91 -43.89 4 10 1 138 489.936 7 ↓
Mid Mid (pH 6-8) 3.40 6.67 -41.88 3 10 0 141 488.928 7 ↓

Analogs

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Popular Name: 2-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-6-[(2R,3R)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-dim 2-[5-(4-bromophenyl)-1H-pyrazol-…

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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) 3.64 5.74 -37.21 4 7 1 92 489.39 6 ↓
Mid Mid (pH 6-8) 3.64 6.51 -50.31 3 7 0 95 488.382 6 ↓

Analogs

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Popular Name: 2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-6-[(2R,3R)-2-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-3,5-di 2-[5-(4-chlorophenyl)-1H-pyrazol…

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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) 3.51 5.64 -37.26 4 7 1 92 444.939 6 ↓
Mid Mid (pH 6-8) 3.51 6.4 -50.52 3 7 0 95 443.931 6 ↓

Parameters Provided:

ring.id = 188576
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 = 188576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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