UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,5-difluoro-N-[4-methoxy-3-(4-methoxyphenyl)-phenyl]-benzamide 3,5-difluoro-N-[4-methoxy-3-(4-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) 4.92 2.65 -11.89 1 4 0 48 369.367 5 ↓

Analogs

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Popular Name: 5-bromo-2-chloro-N-[4-methoxy-3-(4-methoxyphenyl)-phenyl]-benzamide 5-bromo-2-chloro-N-[4-methoxy-3-…

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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) 6.08 0.29 -12.03 1 4 0 48 446.728 5 ↓

Analogs

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Popular Name: N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-(ethylsulfonylamino)benzamide N-[4-(difluoromethoxy)-3-(4-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) 4.81 6.8 -21.13 2 7 0 94 476.501 9 ↓
Mid Mid (pH 6-8) 4.81 6.88 -51.32 1 7 -1 96 475.493 9 ↓

Analogs

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Popular Name: 4-methoxy-N-(3-phenylphenyl)benzamide 4-methoxy-N-(3-phenylphenyl)benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10000 0.30 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) 4.66 9.21 -10.65 1 3 0 38 303.361 4 ↓

Analogs

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Popular Name: 2-[(4-methoxybenzoyl)amino]-4-phenyl-benzoic 2-[(4-methoxybenzoyl)amino]-4-ph…

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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) 4.70 10.1 -49.93 1 5 -1 78 346.362 5 ↓

Parameters Provided:

ring.id = 82443
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 = 82443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82443&filter.purchasability=annotated

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