UCSF

ZINC13799306

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 37 No

Popular Name: 2-[(5R)-3-(3-carbamimidoylphenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-isoxazol-5-yl]acetic 2-[(5R)-3-(3-carbamimidoylphenyl…

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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) 1.12 5.19 -72.69 7 11 0 203 521.555 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 20 0.29 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 630 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 20 0.29 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 630 0.23 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 20 0.29 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 630 0.23 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.