UCSF

ZINC35269394

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2009 22 No

Popular Name: 3-[[2-(3,4,5-trihydroxyphenyl)acetyl]amino]benzoic 3-[[2-(3,4,5-trihydroxyphenyl)ac…

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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) 1.55 0.64 -67.25 4 7 -1 130 302.262 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LYAM1-1-E Leukocyte Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
LYAM2-1-E Selectin E (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.39 Binding ≤ 10μM
LYAM3-1-E P-selectin (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LYAM2_HUMAN P16581 Selectin E, Human 800 0.39 Binding ≤ 1μM
LYAM1_HUMAN P14151 Leukocyte Adhesion Molecule-1, Human 1400 0.37 Binding ≤ 10μM
LYAM3_HUMAN P16109 P-selectin, Human 1100 0.38 Binding ≤ 10μM
LYAM2_HUMAN P16581 Selectin E, Human 800 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Platelet degranulation

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