UCSF

ZINC56834292

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 42 No

Popular Name: 3-amino-N-[3-[[(1R)-2-(4-benzyl-1-piperidyl)-1-[(3-carbamimidoylphenyl)methyl]-2-oxo-ethyl]sulfamoyl 3-amino-N-[3-[[(1R)-2-(4-benzyl-…

Find On: PubMed — Wikipedia — Google

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) 1.32 6.33 -132.59 9 10 2 175 592.766 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.18 Binding ≤ 10μM
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.19 Binding ≤ 10μM
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.26 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 350 0.22 Binding ≤ 10μM
UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 2200 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ST14_HUMAN Q9Y5Y6 Matriptase, Human 17 0.26 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 350 0.22 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 3400 0.18 Binding ≤ 10μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 17 0.26 Binding ≤ 10μM
PLMN_HUMAN P00747 Plasminogen, Human 2800 0.19 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 350 0.22 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 2200 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cell surface interactions at the vascular wall
Common Pathway
Degradation of the extracellular matrix
Dissolution of Fibrin Clot
Extrinsic Pathway
G alpha (q) signalling events
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Peptide ligand-binding receptors
Platelet Aggregation (Plug Formation)
Platelet degranulation
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Signaling by PDGF
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.