UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35899912
35899912
40950313
40950313

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Popular Name: GTS-21 GTS-21

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.41 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 84 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 130 0.42 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 158 0.41 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.40 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 130 0.42 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 158 0.41 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.40 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10000 0.30 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) 3.16 -1.23 -8.69 0 4 0 43 308.381 4 ↓

Analogs

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Popular Name: 2-methoxy-4-[(E)-[6-(3-pyridyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenol 2-methoxy-4-[(E)-[6-(3-pyridyl)-…

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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) 2.64 5.31 -34.97 2 4 1 56 295.362 3 ↓
Hi High (pH 8-9.5) 2.64 4.41 -9.57 1 4 0 55 294.354 3 ↓

Analogs

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Popular Name: 3-[(5E)-5-(benzofuran-3-ylmethylene)-3,4-dihydro-2H-pyridin-6-yl]pyridine 3-[(5E)-5-(benzofuran-3-ylmethyl…

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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) 3.37 8.65 -32.64 1 3 1 40 289.358 2 ↓
Hi High (pH 8-9.5) 3.37 7.71 -8.81 0 3 0 38 288.35 2 ↓

Analogs

3948069
3948069

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Popular Name: 2-[(E)-[6-(3-pyridyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]-1H-indole 2-[(E)-[6-(3-pyridyl)-3,4-dihydr…

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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) 3.58 8.69 -32.46 2 3 1 43 288.374 2 ↓
Mid Mid (pH 6-8) 3.58 7.79 -7.82 1 3 0 41 287.366 2 ↓

Analogs

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Popular Name: 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylene)-3,4-dihydro-2H-pyridin-6-yl]pyridine 3-[(5E)-5-(1,3-benzodioxol-5-ylm…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 230 0.42 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 700 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 230 0.42 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 700 0.39 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 230 0.42 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 700 0.39 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) 3.19 6.84 -33.97 1 4 1 45 293.346 2 ↓

Parameters Provided:

ring.id = 561
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 = 561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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