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Analogs

38233656
38233656

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Popular Name: (2S)-2-benzyloxycarbonylamino-3-[[5-(3-guanidino-3-oxo-propyl)thiophene-2-carbonyl]amino]propanoic (2S)-2-benzyloxycarbonylamino-3-…

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Activity (Go SEA)

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 2900 0.24 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.24 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 837 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 39 0.32 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2900 0.24 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 39 0.32 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2900 0.24 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) 0.58 4.72 -58.45 6 11 -1 189 460.492 11 ↓
Lo Low (pH 4.5-6) 0.71 4.79 -84.96 7 11 0 188 461.5 12 ↓

Parameters Provided:

ring.id = 149050
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 = 149050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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