UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 2-[[(1R)-2-[(5S)-5-[(6-carbamimidoyl-3-pyridyl)methylcarbamoyl]-4,5-dihydro-3H-pyrazol-1-ium-1-yl]-1 2-[[(1R)-2-[(5S)-5-[(6-carbamimi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 1.7 0.37 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 1.7 0.37 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) -4.80 3.37 -139.05 7 11 2 183 459.551 10 ↓
Hi High (pH 8-9.5) -4.80 2.18 -111.35 6 11 1 178 458.543 10 ↓

Parameters Provided:

ring.id = 52046
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 = 52046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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