UCSF

ZINC13814861

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 33 No

Popular Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-tert-butylphenyl)sulfanyl-3-nitro-phenyl]prop-2-en-1-one (E)-1-(4-acetylpiperazin-1-yl)-3…

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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) 4.78 13.02 -24.87 0 7 0 86 467.591 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 1), Eukaryotic Eukaryotes 530 0.27 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.27 Binding ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB2_HUMAN P05107 Integrin Beta-2, Human 530 0.27 Binding ≤ 1μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 530 0.27 Binding ≤ 1μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 530 0.27 Binding ≤ 1μM
ITB2_HUMAN P05107 Integrin Beta-2, Human 530 0.27 Binding ≤ 10μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 530 0.27 Binding ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 530 0.27 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
Toll Like Receptor 4 (TLR4) Cascade

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