UCSF

ZINC27315447

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 40 No

Popular Name: 2-[(3S)-5-[[[(2R)-2-(benzoyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-di 2-[(3S)-5-[[[(2R)-2-(benzoyl-met…

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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) 0.80 11.33 -63.79 6 11 0 176 548.644 12 ↓
Lo Low (pH 4.5-6) 0.80 10.2 -61.61 7 11 1 173 549.652 12 ↓

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 106 0.24 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 106 0.24 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 1110 0.21 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1110 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 106 0.24 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 106 0.24 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 106 0.24 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 106 0.24 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1110 0.21 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 1110 0.21 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

Rings

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