UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [9-[(4-chlorophenyl)methyl]-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methylthiazol-4-yl)methanone [9-[(4-chlorophenyl)methyl]-4,9-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 1000 0.31 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1000 0.31 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1000 0.31 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1000 0.31 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1000 0.31 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) 3.24 11.78 -39.5 1 4 1 38 404.987 3 ↓

Analogs

34434473
34434473

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Popular Name: TERT-BUTYL 2,9-DIAZASPIRO[5.5]UNDECANE-2-CARBOXYLATE TERT-BUTYL 2,9-DIAZASPIRO[5.5]UN…

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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) 1.69 6.18 -38.25 2 4 1 46 255.382 2 ↓
Hi High (pH 8-9.5) 1.32 4.37 -97.02 9 9 2 152 474.491 5 ↓

Analogs

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Popular Name: 2-methyl-2,9-diazaspiro[5.5]undecane 2-methyl-2,9-diazaspiro[5.5]unde…

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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) 0.65 4.99 -89.77 3 2 2 21 170.3 0 ↓

Parameters Provided:

ring.id = 369956
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 = 369956 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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