UCSF

ZINC13808101

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 15 No

Popular Name: N'-(4-aminophenyl)sulfonyl-1-methoxy-formamidine N'-(4-aminophenyl)sulfonyl-1-met…

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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) -0.40 -3.77 -11.08 4 6 0 108 229.261 3 ↓
Hi High (pH 8-9.5) -0.40 -4.36 -47.78 3 6 -1 105 228.253 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 106 0.65 Binding ≤ 10μM
TRY1-4-E Trypsin I (cluster #4 Of 5), Eukaryotic Eukaryotes 1580 0.54 Binding ≤ 10μM
TRY2-3-E Trypsin II (cluster #3 Of 3), Eukaryotic Eukaryotes 1580 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 106 0.65 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 106 0.65 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 1580 0.54 Binding ≤ 10μM
TRY2_HUMAN P07478 Trypsin II, Human 1580 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Alpha-defensins
Cell surface interactions at the vascular wall
Cobalamin (Cbl, vitamin B12) transport and metabolism
Collagen degradation
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

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.