UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Spiro[2H-1-benzopyran-2,4'-piperidin]-4(3H)-one, 1'-(1H-indazol-7-ylcarbonyl)-6-methyl- Spiro[2H-1-benzopyran-2,4'-piper…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 634 0.31 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 641 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 634 0.31 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 641 0.31 Binding ≤ 1μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 634 0.31 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 641 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) 2.72 8.36 -16.67 1 6 0 75 375.428 1 ↓

Analogs

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Popular Name: 1'-(1H-indazole-7-carbonyl)-7-methyl-spiro[chromane-2,4'-piperidine]-4-one 1'-(1H-indazole-7-carbonyl)-7-me…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 850 0.30 Binding ≤ 1μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 850 0.30 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) 2.72 8.36 -16.46 1 6 0 75 375.428 1 ↓

Parameters Provided:

ring.id = 543721
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 = 543721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543721&filter.purchasability=annotated

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