UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl 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) 8.22 19.56 -10.72 0 7 0 86 567.041 11 ↓

Analogs

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Popular Name: methyl 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) 7.60 14.9 -16.4 1 7 0 87 617.167 13 ↓

Analogs

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Popular Name: methyl 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) 7.78 15.39 -11.68 1 5 0 61 540.059 11 ↓

Analogs

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Popular Name: methyl 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) 7.84 16.14 -13.25 1 5 0 61 540.059 11 ↓

Analogs

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Popular Name: methyl 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) 7.83 17.04 -18.44 0 7 0 84 618.151 13 ↓

Analogs

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Popular Name: methyl 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) 8.78 16.14 -11.14 0 7 0 90 565.073 12 ↓

Analogs

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Popular Name: methyl 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) 7.77 16.28 -18.08 0 7 0 84 618.151 13 ↓

Analogs

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Popular Name: methyl 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) 7.27 16.86 -61.24 3 5 1 68 540.083 11 ↓

Analogs

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Popular Name: methyl 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) 7.08 15.59 -13.08 1 8 0 107 550.611 12 ↓

Analogs

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Popular Name: methyl 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) 7.08 16.49 -20.34 0 10 0 130 628.703 14 ↓

Analogs

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Popular Name: methyl 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) 8.75 15.38 -10.17 0 7 0 90 565.073 12 ↓

Analogs

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Popular Name: methyl 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) 7.22 16.1 -62.74 3 5 1 68 540.083 11 ↓

Analogs

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Popular Name: methyl 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) 8.55 15.44 -9.31 0 7 0 90 551.046 11 ↓

Analogs

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Popular Name: 4-[2-(1-benzhydryl-2-bromo-5-chloro-indol-3-yl)ethoxy]benzoic 4-[2-(1-benzhydryl-2-bromo-5-chl…

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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) 8.53 18.01 -49.96 0 4 -1 54 559.867 8 ↓

Analogs

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Popular Name: methyl 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) 7.59 15.93 -19.85 0 7 0 84 604.124 12 ↓

Analogs

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Popular Name: methyl 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) 8.23 17.92 -11.62 0 5 0 58 538.043 11 ↓

Analogs

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Popular Name: methyl 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) 8.84 20.9 -10.25 0 6 0 67 606.118 14 ↓

Analogs

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Popular Name: methyl 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) 8.07 16.18 -10.64 1 5 0 61 554.086 12 ↓

Analogs

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Popular Name: CDIBA CDIBA

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.20 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 2700 0.22 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 7000 0.20 Functional ≤ 10μM
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 7000 0.20 Functional ≤ 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) 7.98 17.09 -52.39 0 4 -1 54 494.998 8 ↓

Analogs

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Popular Name: 4-[2-(1-benzhydryl-5-chloro-indol-3-yl)ethoxy]benzoic 4-[2-(1-benzhydryl-5-chloro-indo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 5000 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) 7.76 17.58 -52.6 0 4 -1 54 480.971 8 ↓

Analogs

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Popular Name: 2-[4-[2-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)ethoxy]phenyl]acetic 2-[4-[2-(1-benzhydryl-5-chloro-2…

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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) 7.49 17.86 -51.6 0 4 -1 54 509.025 9 ↓

Analogs

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Popular Name: 3-[4-[2-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)ethoxy]phenyl]propanoic 3-[4-[2-(1-benzhydryl-5-chloro-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.20 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.21 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 3000 0.20 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 2000 0.21 Functional ≤ 10μM
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 2000 0.21 Functional ≤ 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) 8.01 18.68 -49.63 0 4 -1 54 523.052 10 ↓

Analogs

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Popular Name: 4-[2-(1-benzhydryl-6-chloro-2-methyl-indol-3-yl)ethoxy]benzoic 4-[2-(1-benzhydryl-6-chloro-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 6000 0.20 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) 7.98 17.09 -52.02 0 4 -1 54 494.998 8 ↓

Analogs

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Popular Name: 4-[2-(1-benzhydryl-2-methyl-5-nitro-indol-3-yl)ethoxy]benzoic 4-[2-(1-benzhydryl-2-methyl-5-ni…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.19 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 5000 0.20 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 8000 0.19 Functional ≤ 10μM
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 8000 0.19 Functional ≤ 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) 7.26 17.24 -55.66 0 7 -1 100 505.55 9 ↓

Analogs

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Popular Name: 4-[2-(5-amino-1-benzhydryl-2-methyl-indol-3-yl)ethoxy]benzoic 4-[2-(5-amino-1-benzhydryl-2-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 8000 0.20 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) 6.38 14.45 -53.41 2 5 -1 80 475.568 8 ↓

Analogs

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Popular Name: 3-[2-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)ethoxy]benzoic 3-[2-(1-benzhydryl-5-chloro-2-me…

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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) 7.96 17.08 -54.5 0 4 -1 54 494.998 8 ↓

Analogs

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Popular Name: 4-[2-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)ethoxy]-2-fluoro-benzoic 4-[2-(1-benzhydryl-5-chloro-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.22 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.19 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 2000 0.22 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 8000 0.19 Functional ≤ 10μM
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 8000 0.19 Functional ≤ 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) 7.73 17.11 -53.89 0 4 -1 54 512.988 8 ↓

Parameters Provided:

ring.id = 197813
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 = 197813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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