UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-[2-(1-piperidyl)acetyl]pipe (1S,2R)-1-(3,4-dichlorophenyl)-N…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 7.3 0.29 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 7.3 0.29 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) 4.97 14.91 -48.02 1 6 1 48 576.564 8 ↓
Hi High (pH 8-9.5) 4.97 12.76 -17.48 0 6 0 47 575.556 8 ↓
Mid Mid (pH 6-8) 4.97 17.11 -120.25 2 6 2 49 577.572 8 ↓

Parameters Provided:

ring.id = 466286
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 = 466286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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