UCSF

ZINC36107583

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 44 No

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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Download: MOL2 SDF SMILES Flexibase

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 ↓

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 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

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% )