UCSF

ZINC27518625

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 32 No

Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-6a-(5-iodopent-1- (5E)-5-[(3aR,4R,5R,6aR)-5-hydrox…

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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) 5.53 13.02 -55.01 2 4 -1 81 551.485 10 ↓
Lo Low (pH 4.5-6) 5.53 11.9 -16.07 3 4 0 78 552.493 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 200 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 200 0.29 Functional ≤ 10μM

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