UCSF

ZINC11677837

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 3rd, 2008 34 Yes

Popular Name: Apixaban Apixaban

Find On: PubMed — Wikipedia — Google

CAS Numbers: 503612-47-3 , [503612-47-3]

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) 1.78 -1.89 -17.12 2 9 0 111 459.506 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.79e-02 g/l DrugBank-approved
Indications anticoagulant KeyOrganics Bioactives
Target Factor Xa Selleck Chemicals

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 0 0.00 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 329 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.41 Binding ≤ 1μM
FA10_RABIT O19045 Coagulation Factor X, Rabit 0.17 0.40 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 0.1 0.41 Binding ≤ 10μM
FA10_RABIT O19045 Coagulation Factor X, Rabit 0.17 0.40 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 3100 0.23 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 325 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Common Pathway
Extrinsic 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.