UCSF
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Popular Name: 2-[(3R)-3-(benzylsulfonylamino)-2-oxo-1-piperidyl]-N-[(2R,3S)-1-carbamimidoyl-2-hydroxy-3-piperidyl] 2-[(3R)-3-(benzylsulfonylamino)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 791 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 6.2 0.36 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 791 0.27 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 2500 0.25 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 6.2 0.36 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 791 0.27 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) -0.75 1.43 -55.46 7 11 1 171 467.572 8 ↓

Parameters Provided:

ring.id = 52016
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 = 52016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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