UCSF

ZINC33830395

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2009 37 No

Popular Name: (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydrox (2S,8S,9R,10R,13R,14S,16R,17R)-1…

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CAS Number: 3877-86-9

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) 2.13 3.65 -13.5 4 7 0 132 516.675 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-2-E Integrin Alpha-L (cluster #2 Of 2), Eukaryotic Eukaryotes 1360 0.22 Binding ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 9000 0.19 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 700 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 1360 0.22 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 700 0.23 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 9000 0.19 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

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