UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbonyl]thieno 1-ethyl-3-[3-[4-[1-(3,3,3-triflu…

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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 41 0.27 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.27 Binding ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 152 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 41 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 41 0.27 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 41 0.27 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 41 0.27 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 152 0.25 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) 2.43 5.68 -19.72 2 9 0 98 554.639 6 ↓
Mid Mid (pH 6-8) 2.43 8.05 -69.35 3 9 1 99 555.647 6 ↓

Analogs

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Popular Name: (2-aminothieno[2,3-c]pyridin-3-yl)-(p-tolyl)methanone (2-aminothieno[2,3-c]pyridin-3-y…

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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) 3.25 6.19 -9.33 2 3 0 56 268.341 2 ↓

Parameters Provided:

ring.id = 242323
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 = 242323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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