UCSF

ZINC58538468

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 39 No

Popular Name: (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexyl-propan (2S)-N-[[2-(aminomethyl)-5-chlor…

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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) 3.83 9.26 -72.48 5 8 1 123 576.183 11 ↓
Hi High (pH 8-9.5) 3.83 8.86 -27.58 4 8 0 122 575.175 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.20 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 0.108 0.36 Binding ≤ 1μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 2100 0.20 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 0.108 0.36 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.