UCSF

ZINC49722662

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 37 No

Popular Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluoro-phenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethyl (2'R,3S,3'S,5'R)-6-chloro-3'-(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) 3.29 4.22 -39.24 6 7 1 115 553.482 8 ↓
Mid Mid (pH 6-8) 3.29 3.21 -18.39 5 7 0 111 552.474 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDM2-1-E P53-binding Protein Mdm-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.29 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 400 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDM2_HUMAN Q00987 P53-binding Protein Mdm-2, Human 0.6 0.35 Binding ≤ 1μM
MDM2_HUMAN Q00987 P53-binding Protein Mdm-2, Human 0.6 0.35 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 400 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
AKT phosphorylates targets in the cytosol
Constitutive PI3K/AKT Signaling in Cancer
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
Stabilization of p53
Trafficking of AMPA receptors

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

No pre-computed analogs available. Try a structural similarity search.