UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26280890
26280890

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

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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) -0.60 4.19 -48.88 7 10 1 154 471.582 6 ↓

Analogs

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

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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 4600 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4600 0.25 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) 0.56 6.33 -44.54 6 8 1 124 414.53 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 4600 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4600 0.25 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) 0.56 6.42 -43.73 6 8 1 124 414.53 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.62 11.68 -85.22 4 12 0 170 607.708 14 ↓
Hi High (pH 8-9.5) 3.62 11.37 -56.74 3 12 -1 168 606.7 14 ↓
Lo Low (pH 4.5-6) 3.99 11.95 -53.39 5 12 1 163 608.716 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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) 3.62 10.3 -91.52 4 12 0 170 607.708 14 ↓
Hi High (pH 8-9.5) 3.62 9.97 -62.39 3 12 -1 168 606.7 14 ↓
Lo Low (pH 4.5-6) 3.99 12.67 -65.41 5 12 1 163 608.716 14 ↓

Parameters Provided:

ring.id = 51961
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 = 51961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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