UCSF

ZINC13797398

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

Popular Name: 3-[[6-(3-carbamimidoylphenoxy)-5-methanesulfonamido-2-pyridyl]oxy]benzamidine 3-[[6-(3-carbamimidoylphenoxy)-5…

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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) 0.80 1.75 -87.52 9 10 2 181 442.501 8 ↓
Hi High (pH 8-9.5) 0.80 1.83 -85.89 8 10 1 183 441.493 8 ↓
Lo Low (pH 4.5-6) 0.80 1.81 -155.93 10 10 3 182 443.509 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 130 0.31 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 1900 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 130 0.31 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 130 0.31 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 1900 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cobalamin (Cbl, vitamin B12) transport and metabolism
Common Pathway
Extrinsic Pathway
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Removal of aminoterminal propeptides from gamma-carboxylated proteins
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.