UCSF

ZINC64549159

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 Yes

Popular Name: (2R)-2-[[2-[4-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]triazol-1-yl]acetyl]amino]-2-phenyl-acetic (2R)-2-[[2-[4-[2-(4-carbamimidoy…

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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 5.17 -86.46 5 11 0 158 414.47 9 ↓
Mid Mid (pH 6-8) -0.80 7.37 -138.02 6 11 1 159 415.478 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1270 0.28 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1270 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB5_HUMAN P18084 Integrin Beta-5, Human 1270 0.28 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 1270 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cross-presentation of particulate exogenous antigens (phagosomes)
ECM proteoglycans
Elastic fibre formation
Integrin cell surface interactions
Laminin interactions
Molecules associated with elastic fibres
PECAM1 interactions
Signal transduction by L1
Smooth Muscle Contraction
Syndecan interactions
VEGFA-VEGFR2 Pathway

Rings

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

No pre-computed analogs available. Try a structural similarity search.