UCSF

ZINC23358210

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 42 No

Popular Name: 2-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-fluoro-phenyl 2-(3-amino-1,2-benzoxazol-5-yl)-…

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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) 4.15 10.95 -120.95 7 9 2 131 581.574 7 ↓
Mid Mid (pH 6-8) 4.15 8.54 -53.32 6 9 1 130 580.566 7 ↓
Lo Low (pH 4.5-6) 4.15 10.67 -41.06 6 9 1 129 580.566 7 ↓

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 1 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.54 0.31 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.54 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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% )