UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(3,4-dihydroxy-2-nitro-phenyl)-4-phenyl-butan-1-one 1-(3,4-dihydroxy-2-nitro-phenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COMT-1-E Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_RAT P22734 Catechol O-methyltransferase, Rat 130 0.44 Binding ≤ 1μM
COMT_RAT P22734 Catechol O-methyltransferase, Rat 130 0.44 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) 3.20 7.34 -23.86 2 6 0 103 301.298 6 ↓

Analogs

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Popular Name: 1-(2,4-difluorophenyl)-4-phenyl-butan-1-one 1-(2,4-difluorophenyl)-4-phenyl-…

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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) 4.31 10.48 -12.06 0 1 0 17 260.283 5 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-4-phenyl-butan-1-one 1-(2-fluorophenyl)-4-phenyl-buta…

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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) 4.17 10.42 -12.82 0 1 0 17 242.293 5 ↓

Analogs

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Popular Name: 1-(4-chloro-2-fluoro-phenyl)-4-phenyl-butan-1-one 1-(4-chloro-2-fluoro-phenyl)-4-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) 4.82 10.94 -11.68 0 1 0 17 276.738 5 ↓

Analogs

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Popular Name: 4-(3-bromophenyl)-1-phenyl-butan-1-one 4-(3-bromophenyl)-1-phenyl-butan…

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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) 4.84 10.95 -9.1 0 1 0 17 303.199 5 ↓

Analogs

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Popular Name: 4-(4-bromophenyl)-1-phenylbutan-1-one 4-(4-bromophenyl)-1-phenylbutan-…

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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) 4.86 10.96 -9.08 0 1 0 17 303.199 5 ↓

Analogs

38600256
38600256

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Popular Name: N-Benzoyl-O,¦Á-dimethyl-DL-tyrosine N-Benzoyl-O,¦Á-dimethyl-DL-tyrosine

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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) 3.45 11 -59.03 0 4 -1 66 311.357 7 ↓

Analogs

38600253
38600253

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Popular Name: N-Benzoyl-O,¦Á-dimethyl-DL-tyrosine N-Benzoyl-O,¦Á-dimethyl-DL-tyrosine

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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) 3.45 10.31 -59.77 0 4 -1 66 311.357 7 ↓

Parameters Provided:

ring.id = 223792
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 = 223792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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