UCSF

ZINC26471957

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 23 Yes

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) -0.28 4.92 -88.3 3 7 0 106 325.409 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
PAR1-2-E Proteinase Activated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.31 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 7000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 7 0.50 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 7 0.50 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 7 0.50 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 7 0.50 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 7000 0.31 Functional ≤ 10μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 7000 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ECM proteoglycans
Elastic fibre formation
G alpha (q) signalling events
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Integrin cell surface interactions
Molecules associated with elastic fibres
p130Cas linkage to MAPK signaling for integrins
PECAM1 interactions
Peptide ligand-binding receptors
Platelet degranulation
Signal transduction by L1
Syndecan interactions
Thrombin signalling through proteinase activated receptors (PARs)
VEGFA-VEGFR2 Pathway

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