UCSF
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Analogs

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Popular Name: (2S)-2-(1-naphthylsulfonylamino)-3-[[(5S)-5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl (2S)-2-(1-naphthylsulfonylamino)…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 160 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 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) 0.69 7.38 -66.26 4 11 0 163 539.614 13 ↓
Mid Mid (pH 6-8) 0.69 6.91 -53 3 11 -1 162 538.606 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-naphthylsulfonylamino)-3-[[(5R)-5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl (2S)-2-(1-naphthylsulfonylamino)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 160 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 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) 0.69 7.38 -67.84 4 11 0 163 539.614 13 ↓
Mid Mid (pH 6-8) 0.69 6.91 -52.13 3 11 -1 162 538.606 13 ↓

Parameters Provided:

ring.id = 11562
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 = 11562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11562&filter.purchasability=annotated

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