UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(3,9-diazaspiro[5.5]undecan-9-yl)-3-piperazin-1-yl-propan-1-one 1-(3,9-diazaspiro[5.5]undecan-9-…

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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) -0.43 3.06 -96.94 4 5 2 57 296.459 3 ↓
Hi High (pH 8-9.5) -0.43 1.7 -51.01 3 5 1 52 295.451 3 ↓

Analogs

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Popular Name: N-[3-(3,9-diazaspiro[5.5]undecan-3-yl)-3-oxo-propyl]-N-methyl-methanesulfonamide N-[3-(3,9-diazaspiro[5.5]undecan…

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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) -0.35 2.57 -53.36 2 6 1 74 318.463 4 ↓

Analogs

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Popular Name: 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methylpyrazol-1-yl)propan-1-one 1-(3,9-diazaspiro[5.5]undecan-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) 0.70 6.19 -49.71 2 5 1 55 291.419 3 ↓

Analogs

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Popular Name: 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-hydroxyphenyl)propan-1-one 1-(3,9-diazaspiro[5.5]undecan-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) 1.82 5.49 -51.15 3 4 1 57 303.426 3 ↓

Analogs

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Popular Name: 3,9-diazaspiro[5.5]undecan-3-yl-(1,5-dimethylindazol-3-yl)methanone 3,9-diazaspiro[5.5]undecan-3-yl-…

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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) 2.11 7.76 -51.35 2 5 1 55 327.452 1 ↓

Analogs

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Popular Name: 3,9-diazaspiro[5.5]undecan-3-yl-[4-(4-pyridylmethylamino)phenyl]methanone 3,9-diazaspiro[5.5]undecan-3-yl-…

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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) 1.18 7.36 -52.12 3 5 1 62 365.501 4 ↓
Lo Low (pH 4.5-6) 1.18 7.82 -91.88 4 5 2 63 366.509 4 ↓

Analogs

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Popular Name: 3-(6-phenylpyridazin-3-yl)-3,9-diazaspiro[5.5]undecane 3-(6-phenylpyridazin-3-yl)-3,9-d…

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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) 2.83 8.86 -48.97 2 4 1 46 309.437 2 ↓

Analogs

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Popular Name: 3,9-diazaspiro[5.5]undecan-3-yl-(3-hydroxy-4-methyl-phenyl)methanone 3,9-diazaspiro[5.5]undecan-3-yl-…

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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) 1.58 4.4 -50.5 3 4 1 57 289.399 1 ↓

Analogs

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Popular Name: 3,9-diazaspiro[5.5]undecan-3-yl-[3-(2-ethoxyethoxy)phenyl]methanone 3,9-diazaspiro[5.5]undecan-3-yl-…

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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) 1.51 6.97 -50.18 2 5 1 55 347.479 6 ↓

Analogs

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Popular Name: 3,9-diazaspiro[5.5]undecan-3-yl-(4-ethylthiadiazol-5-yl)methanone 3,9-diazaspiro[5.5]undecan-3-yl-…

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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) 1.31 4.45 -50.07 2 5 1 63 295.432 2 ↓

Analogs

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Popular Name: 6-(3,9-diazaspiro[5.5]undecan-3-yl)-2-morpholino-pyrimidin-4-amine 6-(3,9-diazaspiro[5.5]undecan-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) 1.18 7.19 -47.79 4 7 1 84 333.46 2 ↓

Analogs

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Popular Name: 4-[2-(3,9-diazaspiro[5.5]undecan-9-yl)-2-oxo-ethyl]morpholin-2-one 4-[2-(3,9-diazaspiro[5.5]undecan…

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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) -0.27 3.41 -55.94 2 6 1 66 296.391 2 ↓
Lo Low (pH 4.5-6) -0.27 5.64 -103.76 3 6 2 68 297.399 2 ↓

Analogs

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Popular Name: 3-propyl-3,9-diazaspiro[5.5]undecane 3-propyl-3,9-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) 1.53 6.21 -89.59 3 2 2 21 198.354 2 ↓

Analogs

34972529
34972529

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Popular Name: 3-isopropyl-3,9-diazaspiro[5.5]undecane 3-isopropyl-3,9-diazaspiro[5.5]u…

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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) 1.33 5.99 -87.83 3 2 2 21 198.354 1 ↓

Analogs

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Popular Name: 3-ethyl-3,9-diazaspiro[5.5]undecane 3-ethyl-3,9-diazaspiro[5.5]undecane

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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) 1.03 5.47 -88.32 3 2 2 21 184.327 1 ↓

Analogs

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Popular Name: 3-phenethyl-3,9-diazaspiro[5.5]undecane 3-phenethyl-3,9-diazaspiro[5.5]u…

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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) 2.46 9.25 -96.64 3 2 2 21 260.425 3 ↓
Hi High (pH 8-9.5) 2.46 7.01 -40.45 2 2 1 20 259.417 3 ↓

Analogs

15423963
15423963

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Popular Name: 3,9-diazaspiro[5.5]undecane 3,9-diazaspiro[5.5]undecane

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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) 0.06 2.59 -91.59 4 2 2 33 156.273 0 ↓

Analogs

13745774
13745774

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Popular Name: (3-benzyl-3,9-diazaspiro[5.5]undecan-9-yl)-phenyl-methanone (3-benzyl-3,9-diazaspiro[5.5]und…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 126 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 6.30957344 0.44 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 125.892541 0.37 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 6.30957344 0.44 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 125.892541 0.37 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) 3.21 12.32 -47.21 1 3 1 25 349.498 3 ↓

Analogs

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Popular Name: (3-benzyl-3,9-diazaspiro[5.5]undecan-9-yl)-(3-pyridyl)methanone (3-benzyl-3,9-diazaspiro[5.5]und…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 79 0.38 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 79.4328235 0.38 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1000 0.32 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 79.4328235 0.38 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1000 0.32 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) 1.97 10.57 -52 1 4 1 38 350.486 3 ↓

Analogs

15635460
15635460
15423965
15423965

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Popular Name: 3-Methyl-3,9-diazaspiro[5,5]undecane 3-Methyl-3,9-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 4.82 -88.1 3 2 2 21 170.3 0 ↓

Parameters Provided:

ring.id = 25771
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 = 25771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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