UCSF

ZINC56753301

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 32 Yes

Popular Name: (2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]-N-[(2S,3R)-1-carbamimidoyl-2-hydroxy-3-piperidyl]pyrrol (2S)-1-[(2R)-2-acetamido-3-pheny…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) -1.06 4.83 -50.34 7 10 1 154 445.544 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA7-1-E Coagulation Factor VII (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.23 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 284 0.29 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 156 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 284 0.29 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 156 0.30 Binding ≤ 1μM
TRY1_BOVIN P00760 Trypsin I, Bovin 156 0.30 Binding ≤ 1μM
FA7_HUMAN P08709 Coagulation Factor VII, Human 4300 0.23 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 284 0.29 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 156 0.30 Binding ≤ 10μM
TRY1_BOVIN P00760 Trypsin I, Bovin 156 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Cell surface interactions at the vascular wall
Cobalamin (Cbl, vitamin B12) transport and metabolism
Common Pathway
Extrinsic 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.