UCSF

ZINC36107662

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 32 Yes

Popular Name: 2-[(3R)-3-(benzylsulfonylamino)-2-oxo-1-piperidyl]-N-[(2R,3S)-1-carbamimidoyl-2-hydroxy-3-piperidyl] 2-[(3R)-3-(benzylsulfonylamino)-…

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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) -0.75 1.43 -55.46 7 11 1 171 467.572 8 ↓

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 2500 0.25 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 791 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 6.2 0.36 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 791 0.27 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 2500 0.25 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 6.2 0.36 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 791 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
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.