UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11422493
11422493

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Popular Name: 2-[(3,4,5-trimethoxyphenyl)methyl]-9-thia-3,7-diazabicyclo[4.3.0]nona-7,10-dien-8-amine 2-[(3,4,5-trimethoxyphenyl)methy…

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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) 2.17 -2.97 -49.96 4 6 1 83 336.437 5 ↓
Lo Low (pH 4.5-6) 2.17 -2.91 -110.49 5 6 2 84 337.445 5 ↓

Analogs

14114387
14114387

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Popular Name: 2-[(3,5-diiodo-4-methoxy-phenyl)methyl]-9-thia-3,7-diazabicyclo[4.3.0]nona-7,10-dien-8-amine 2-[(3,5-diiodo-4-methoxy-phenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.41 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.48 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Functional ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.60 Functional ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 780 0.41 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 56 0.48 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 780 0.41 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 56 0.48 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 2 0.58 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 1 0.60 Functional ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 800 0.41 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) 4.62 -5.07 -45.01 4 4 1 64 528.177 3 ↓
Lo Low (pH 4.5-6) 4.62 -5.01 -104.76 5 4 2 65 529.185 3 ↓

Parameters Provided:

ring.id = 245964
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 = 245964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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