UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3828539
3828539
3930836
3930836
11617002
11617002
11617003
11617003
39682493
39682493

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Popular Name: 3-[[1-[3-(4-piperidyl)propanoyl]-3-piperidyl]carbonylamino]-3-(3-pyridyl)propanoic 3-[[1-[3-(4-piperidyl)propanoyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 3 0.40 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 3 0.40 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 3 0.40 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 3 0.40 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) -0.57 -3.39 -87.77 3 8 0 119 416.522 8 ↓
Lo Low (pH 4.5-6) -0.57 -3.28 -107.61 4 8 1 120 417.53 8 ↓

Parameters Provided:

ring.id = 221021
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 = 221021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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