UCSF
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Analogs

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Popular Name: (2S)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2S)-2-[[2-[4-[2-(4-carbamimidoy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2420 0.26 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2420 0.26 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 4960 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 4960 0.25 Binding ≤ 10μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 2420 0.26 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 2420 0.26 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) -0.80 5.23 -81.44 5 11 0 158 414.47 9 ↓
Mid Mid (pH 6-8) -0.80 7.45 -132.09 6 11 1 159 415.478 9 ↓

Analogs

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Popular Name: (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2R)-2-[[2-[4-[2-(4-carbamimidoy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1270 0.28 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1270 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB5_HUMAN P18084 Integrin Beta-5, Human 1270 0.28 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 1270 0.28 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) -0.80 5.17 -86.46 5 11 0 158 414.47 9 ↓
Mid Mid (pH 6-8) -0.80 7.37 -138.02 6 11 1 159 415.478 9 ↓

Parameters Provided:

ring.id = 367041
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 = 367041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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