UCSF

ZINC13728473

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 35 No

Popular Name: 2-[(3S)-5-[[[(2S)-2-(acetyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-dih 2-[(3S)-5-[[[(2S)-2-(acetyl-meth…

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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) -0.41 8.15 -73.84 6 11 0 176 486.573 11 ↓
Ref Reference (pH 7) -0.28 8.09 -74.02 6 11 0 173 486.573 12 ↓
Lo Low (pH 4.5-6) -0.28 6.12 -53.55 7 11 1 171 487.581 12 ↓
Lo Low (pH 4.5-6) -0.41 7.31 -58.76 7 11 1 173 487.581 11 ↓

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 271 0.26 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 271 0.26 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 720 0.25 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 720 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ECM proteoglycans
Elastic fibre formation
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
Platelet degranulation
Signal transduction by L1
Syndecan interactions
VEGFA-VEGFR2 Pathway

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