UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-2-(4-methoxyphenyl)-2H-furan-5-o (2R)-4-(1,3-benzodioxol-5-yl)-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) 5.60 12.34 -17.35 0 6 0 63 444.483 6 ↓

Analogs

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Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-3-[(4-methoxy-3-methyl-phenyl)methyl]-2-(4-methoxyphenyl)-2H-furan-5-o (2S)-4-(1,3-benzodioxol-5-yl)-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) 5.60 11.95 -20.03 0 6 0 63 444.483 6 ↓

Analogs

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2H-furan-5-one (2R)-4-(1,3-benzodioxol-5-yl)-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) 4.79 11.44 -18.88 0 8 0 82 490.508 8 ↓

Analogs

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Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2H-furan-5-one (2S)-4-(1,3-benzodioxol-5-yl)-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) 4.79 11 -21.38 0 8 0 82 490.508 8 ↓

Analogs

26273581
26273581
26273588
26273588

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Popular Name: (5R)-3-(1,3-benzodioxol-5-yl)-4-[[3-(2-dimethylaminoethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphen (5R)-3-(1,3-benzodioxol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.29 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 27 0.29 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 27 0.29 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 2400 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) 4.65 11.52 -46.37 2 8 1 88 504.559 9 ↓

Analogs

26273581
26273581
26273588
26273588

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Popular Name: (5S)-3-(1,3-benzodioxol-5-yl)-4-[[3-(2-dimethylaminoethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphen (5S)-3-(1,3-benzodioxol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.29 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 27 0.29 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 27 0.29 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 2400 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) 4.65 11.48 -49.43 2 8 1 88 504.559 9 ↓

Analogs

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Popular Name: (5R)-3-(1,3-benzodioxol-5-yl)-4-[[3-(3-dimethylaminopropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphe (5R)-3-(1,3-benzodioxol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 28 0.28 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 28 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) 4.92 12.16 -48.65 2 8 1 88 518.586 10 ↓

Analogs

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Popular Name: (5S)-3-(1,3-benzodioxol-5-yl)-4-[[3-(3-dimethylaminopropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphe (5S)-3-(1,3-benzodioxol-5-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 28 0.28 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 28 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) 4.92 12.12 -49.22 2 8 1 88 518.586 10 ↓

Analogs

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Popular Name: (5R)-3-(1,3-benzodioxol-5-yl)-4-[[4-(3-dimethylaminopropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphe (5R)-3-(1,3-benzodioxol-5-yl)-4-…

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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) 4.95 12.19 -52.18 2 8 1 88 518.586 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(1,3-benzodioxol-5-yl)-4-[[4-(3-dimethylaminopropoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphe (5S)-3-(1,3-benzodioxol-5-yl)-4-…

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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) 4.95 12.12 -48.23 2 8 1 88 518.586 10 ↓

Parameters Provided:

ring.id = 14462
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 = 14462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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