UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26382471
26382471

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Popular Name: (2R,5R)-2-amino-N-[(1S)-5-amino-1-[2-[(4-carbamoylphenyl)methylamino]-2-oxo-acetyl]pentyl]-2-benzyl- (2R,5R)-2-amino-N-[(1S)-5-amino-…

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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 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 1.58 0.28 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 1.58 0.28 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) -1.52 1.65 -61.2 9 13 1 213 604.688 13 ↓
Lo Low (pH 4.5-6) -1.52 1.86 -107.14 10 13 2 214 605.696 13 ↓

Analogs

26382471
26382471

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-2-amino-N-[(1S)-5-amino-1-[2-[(4-carbamoylphenyl)methylamino]-2-oxo-acetyl]pentyl]-2-benzyl- (2R,5S)-2-amino-N-[(1S)-5-amino-…

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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 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 1.58 0.28 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 1.58 0.28 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) -1.52 1.65 -57.54 9 13 1 213 604.688 13 ↓
Lo Low (pH 4.5-6) -1.52 1.86 -108.46 10 13 2 214 605.696 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R,8R)-2-amino-N-[(1S)-5-amino-1-oxamoyl-pentyl]-8-benzyl-2-ethyl-1,3-dioxo-5,8-dihydropyrazolo[ (2S,5R,8R)-2-amino-N-[(1S)-5-ami…

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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 4 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4.33 0.33 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 4.33 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) -1.80 0.77 -105.46 9 11 2 185 486.573 11 ↓
Mid Mid (pH 6-8) -1.80 0.55 -67.77 8 11 1 184 485.565 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8R)-2-amino-N-[(1S)-5-amino-1-oxamoyl-pentyl]-8-benzyl-2-ethyl-1,3-dioxo-5,8-dihydropyrazolo[ (2R,5R,8R)-2-amino-N-[(1S)-5-ami…

Find On: PubMed — Wikipedia — Google

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 4 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4.33 0.33 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 4.33 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) -1.80 0.75 -99.47 9 11 2 185 486.573 11 ↓
Mid Mid (pH 6-8) -1.80 0.51 -67.19 8 11 1 184 485.565 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R,8S)-2-amino-N-[(1S)-5-amino-1-oxamoyl-pentyl]-8-benzyl-2-ethyl-1,3-dioxo-5,8-dihydropyrazolo[ (2S,5R,8S)-2-amino-N-[(1S)-5-ami…

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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 4 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4.33 0.33 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 4.33 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) -1.80 1.85 -103.56 9 11 2 185 486.573 11 ↓
Mid Mid (pH 6-8) -1.80 1.63 -65.07 8 11 1 184 485.565 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8S)-2-amino-N-[(1S)-5-amino-1-oxamoyl-pentyl]-8-benzyl-2-ethyl-1,3-dioxo-5,8-dihydropyrazolo[ (2R,5R,8S)-2-amino-N-[(1S)-5-ami…

Find On: PubMed — Wikipedia — Google

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 4 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 4.33 0.33 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 4.33 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) -1.80 1.76 -100.13 9 11 2 185 486.573 11 ↓
Mid Mid (pH 6-8) -1.80 1.52 -65.03 8 11 1 184 485.565 11 ↓

Parameters Provided:

ring.id = 51968
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 = 51968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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