UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-1,3-diazepan-2-imine 1-[(6-chloro-3-pyridyl)methyl]-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 3 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 2.8 0.75 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 2.8 0.75 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) 1.25 5.94 -33.87 3 4 1 56 239.73 2 ↓

Analogs

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Popular Name: 3-chloro-N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)propionohydrazide 3-chloro-N'-(4,5,6,7-tetrahydro-…

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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) 0.15 3.84 -32.87 4 5 1 67 219.696 4 ↓

Analogs

38627877
38627877

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Popular Name: 2-methoxy-4-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-ylhydrazono)methyl]phenol 2-methoxy-4-[(E)-(4,5,6,7-tetrah…

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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) 1.50 -4.46 -30.25 4 6 1 79 263.321 4 ↓

Analogs

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Popular Name: [(E)-2-naphthylmethyleneamino]-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)amine [(E)-2-naphthylmethyleneamino]-(…

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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) 3.35 -2.73 -26.95 3 4 1 50 267.356 3 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-ylamino)urea 1-(4-chlorophenyl)-3-(4,5,6,7-te…

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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) 1.98 -5.96 -37.17 5 6 1 79 282.755 3 ↓

Analogs

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Popular Name: (3Z)-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-ylhydrazono)oxindole (3Z)-3-(4,5,6,7-tetrahydro-1H-1,…

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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) 1.40 4.71 -24.54 4 6 1 83 258.305 2 ↓

Analogs

31861338
31861338

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Popular Name: 2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-3-ium-2-ylhydrazono)methyl]benzoate 2-[(E)-(4,5,6,7-tetrahydro-1H-1,…

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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 -3.43 -47.82 3 6 0 90 260.297 4 ↓

Parameters Provided:

ring.id = 228379
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 = 228379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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