UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4-amino-2,6-dioxo-1,3-dipropyl-pyrimidin-5-yl)BLAHcarboxamide N-(4-amino-2,6-dioxo-1,3-dipropy…

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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) 2.05 9.45 -21.53 3 7 0 99 374.485 6 ↓

Analogs

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Popular Name: [4-fluoro-4-[[(5-methyl-2-pyridyl)methylamino]methyl]-1-piperidyl]-BLAHyl-methanone [4-fluoro-4-[[(5-methyl-2-pyridy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 47 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 47 0.37 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 47 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) 3.01 10.41 -51.43 2 4 1 50 386.535 5 ↓
Mid Mid (pH 6-8) 3.01 9.19 -12.21 1 4 0 45 385.527 5 ↓

Analogs

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Popular Name: (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-BLAHyl-tetrahydrofuran-2-carboxamide (2S,3R,4R,5R)-5-(6-aminopurin-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) 0.99 1.31 -17.77 5 10 0 148 400.439 3 ↓

Parameters Provided:

ring.id = 197892
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 = 197892 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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