UCSF

ZINC49784973

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 36 No

Popular Name: 4-[(5S,6R)-8-(4-cyanophenyl)-2-(3,5-dichlorophenyl)-4-methyl-1,3-dioxo-2,4,8-triazaspiro[4.4]nonan-6 4-[(5S,6R)-8-(4-cyanophenyl)-2-(…

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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) 5.62 14.21 -18.17 0 7 0 91 516.388 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 60 0.28 Binding ≤ 1μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 60 0.28 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

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