UCSF

ZINC03940674

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 34 No

Popular Name: 1-[3-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-eno 1-[3-[4-(2,5-dioxabicyclo[4.4.0]…

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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) 4.33 1.61 -46.86 0 6 -1 78 492.495 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 25 0.31 Functional ≤ 10μM
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.31 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.31 Functional ≤ 10μM
Z80185-1-O JY (EBV-transformed B-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 140 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB2_HUMAN P05107 Integrin Beta-2, Human 25 0.31 Functional ≤ 10μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 25 0.31 Functional ≤ 10μM
Z80185 Z80185 JY (EBV-transformed B-lymphoblastoid Cells) 140 0.28 Functional ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 25 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

Rings

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