UCSF

ZINC13863811

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 29 No

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) 4.16 11.82 -61.22 2 6 1 83 412.535 6

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 2), Eukaryotic Eukaryotes 450 0.31 Functional ≤ 10μM
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.31 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB2_HUMAN P05107 Integrin Beta-2, Human 450 0.31 Functional ≤ 10μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 450 0.31 Functional ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 450 0.31 Functional ≤ 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
Toll Like Receptor 4 (TLR4) Cascade

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