UCSF

ZINC56824276

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 20 No

Popular Name: (1S,4S,5R)-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2. (1S,4S,5R)-1-[(R)-[(1R)-cyclohex…

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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) 1.65 2.36 -7.78 2 5 0 76 279.336 3 ↓

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 640 0.43 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 6100 0.37 Functional ≤ 10μM
Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 1600 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 1600 0.41 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1200 0.41 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 6100 0.37 Functional ≤ 10μM

Rings

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