UCSF

ZINC36107589

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 35 No

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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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 ↓

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

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Common Pathway
G alpha (q) signalling events
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Peptide ligand-binding receptors
Platelet Aggregation (Plug Formation)
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Thrombin signalling through proteinase activated receptors (PARs)
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.