UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(1R)-2-[(2S)-2-[(5-carbamimidoylthiazol-2-yl)methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-1-(cyclohe 2-[[(1R)-2-[(2S)-2-[(5-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 51 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 50.9 0.32 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 50.9 0.32 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) -1.33 5.58 -76.22 7 10 1 171 463.584 10 ↓
Hi High (pH 8-9.5) -1.33 4.31 -88.5 6 10 0 166 462.576 10 ↓
Hi High (pH 8-9.5) -1.33 4.34 -66.3 5 10 -1 164 461.568 10 ↓

Analogs

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Popular Name: 2-[[(1R)-2-[(2S)-2-[(4-carbamimidoyl-5-methyl-thiazol-2-yl)methylcarbamoyl]-2,5-dihydropyrrol-1-yl]- 2-[[(1R)-2-[(2S)-2-[(4-carbamimi…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 2780 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 2780 0.24 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) -1.11 6.08 -73.33 7 10 1 171 477.611 10 ↓
Hi High (pH 8-9.5) -1.11 4.85 -86.53 6 10 0 166 476.603 10 ↓

Parameters Provided:

ring.id = 52054
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 = 52054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52054&filter.purchasability=annotated

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