UCSF

ZINC13644618

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 15 No

Popular Name: (1S,2R,5R)-5-[(1S)-1-hydroxy-2-methyl-propyl]-2-methyl-7-oxa-4-azabicyclo[3.2.0]heptane-3,6-dione (1S,2R,5R)-5-[(1S)-1-hydroxy-2-m…

Find On: PubMed — Wikipedia — Google

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) 0.27 -0.46 -9.32 2 5 0 76 213.233 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 57 0.68 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 3300 0.51 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1600 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 1600 0.54 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 540 0.58 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 3300 0.51 Functional ≤ 10μM

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