UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3919166
3919166

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Popular Name: (2S)-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-[(3,5-dimethylis (2S)-3-[[2-[(5S)-3-(4-carbamimid…

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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 4 0.35 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 29 0.31 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 34 0.31 Functional ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 21 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2.7 0.35 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2.7 0.35 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 2.7 0.35 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 2.7 0.35 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 21 0.32 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 34 0.31 Functional ≤ 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) -2.99 1.72 -84.18 6 13 0 215 492.514 10 ↓

Analogs

3919166
3919166

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-[(3,5-dimethylis (2R)-3-[[2-[(5R)-3-(4-carbamimid…

Find On: PubMed — Wikipedia — Google

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 6 0.34 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.34 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 23 0.31 Functional ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 25 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 24.1 0.31 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 24.1 0.31 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 24.1 0.31 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 24.1 0.31 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 25 0.31 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 23 0.31 Functional ≤ 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) -2.99 1.62 -88.31 6 13 0 215 492.514 10 ↓

Analogs

3919166
3919166

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]-2-[(3,5-dimethylis (2R)-3-[[2-[(5S)-3-(4-carbamimid…

Find On: PubMed — Wikipedia — Google

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 253 0.27 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 253 0.27 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 120 0.28 Functional ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 170 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 186.4 0.28 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 186.4 0.28 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 186.4 0.28 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 186.4 0.28 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 170 0.28 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 120 0.28 Functional ≤ 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) -2.99 1.62 -87.63 6 13 0 215 492.514 10 ↓

Parameters Provided:

ring.id = 227942
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 = 227942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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