UCSF

ZINC00007724

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: A 205804 A 205804

Find On: PubMed — Wikipedia — Google

CAS Number: 251992-66-2

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) 3.43 5.65 -9.48 2 3 0 56 300.408 3 ↓

Vendor Notes

Note Type Comments Provided By
Target Integrin Selleck Chemicals
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
LYAM2-1-E Selectin E (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 25 0.53 Binding ≤ 1μM
LYAM2_HUMAN P16581 Selectin E, Human 20 0.54 Binding ≤ 1μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 10000 0.35 Binding ≤ 10μM
LYAM2_HUMAN P16581 Selectin E, Human 20 0.54 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
Integrin cell surface interactions
Interferon gamma signaling

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

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