UCSF

ZINC13487638

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 34 Yes

Popular Name: 2-[[[4-[(1-ethanimidoyl-4-piperidyl)oxy]phenyl]-methylsulfonyl-amino]methyl]benzothiophene-5-carboxa 2-[[[4-[(1-ethanimidoyl-4-piperi…

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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) 2.18 7.58 -93.79 6 8 2 127 501.678 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 6 0.34 Binding ≤ 10μM
TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 6 0.34 Binding ≤ 1μM
TRY2_RAT P00763 Trypsin II, Rat 21 0.32 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 6 0.34 Binding ≤ 10μM
TRY2_RAT P00763 Trypsin II, Rat 21 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Alpha-defensins
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

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

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