UCSF

ZINC56834285

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 35 Yes

Popular Name: 3-amino-N-[3-[[(1R)-1-[(3-carbamimidoylphenyl)methyl]-2-oxo-2-piperazin-1-yl-ethyl]sulfamoyl]phenyl] 3-amino-N-[3-[[(1R)-1-[(3-carbam…

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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) -1.96 -0.06 -187.88 11 11 3 191 504.637 10 ↓
Mid Mid (pH 6-8) -1.96 -1.36 -131.41 10 11 2 187 503.629 10 ↓

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 2100 0.23 Binding ≤ 10μM
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 2560 0.22 Binding ≤ 10μM
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 880 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ST14_HUMAN Q9Y5Y6 Matriptase, Human 37 0.30 Binding ≤ 1μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 880 0.24 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 2100 0.23 Binding ≤ 10μM
ST14_HUMAN Q9Y5Y6 Matriptase, Human 37 0.30 Binding ≤ 10μM
PLMN_HUMAN P00747 Plasminogen, Human 2560 0.22 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 880 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Common Pathway
Degradation of the extracellular matrix
Dissolution of Fibrin Clot
Extrinsic Pathway
Gamma-carboxylation of protein precursors
Intrinsic Pathway
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
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.