UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3929024
3929024

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Popular Name: (3S,6S,8aS)-6-(benzylsulfonylamino)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxy-3-piperidyl]-5-oxo-2,3,6,7, (3S,6S,8aS)-6-(benzylsulfonylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 923 0.25 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 16 0.32 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 12 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLMN_RAT Q01177 Plasminogen, Rat 923 0.25 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 16.4 0.32 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 11.6 0.33 Binding ≤ 1μM
PLMN_RAT Q01177 Plasminogen, Rat 923 0.25 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 16.4 0.32 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 11.6 0.33 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) -0.90 1.77 -48.36 7 11 1 171 511.65 7 ↓

Analogs

42889662
42889662
42889666
42889666

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Popular Name: (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydrothiazolo[3,2-a]pyridine-3-carbonitrile (3R,6S,8aS)-6-amino-5-oxo-2,3,6,…

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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) -0.94 1.57 -51.45 3 4 1 72 198.271 0 ↓
Mid Mid (pH 6-8) -0.94 1.11 -7.88 2 4 0 70 197.263 0 ↓

Parameters Provided:

ring.id = 51992
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 = 51992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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