UCSF

ZINC66074141

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 No

Popular Name: N-[4-[(1E,3Z,6E)-7-(4-acetamido-3-methoxy-phenyl)-3-hydroxy-5-oxo-hepta-1,3,6-trienyl]-2-methoxy-phe N-[4-[(1E,3Z,6E)-7-(4-acetamido-…

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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) 2.03 9.43 -24.55 2 8 0 111 450.491 10 ↓
Hi High (pH 8-9.5) 2.78 7.77 -65.45 2 8 -1 117 449.483 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-1-O A431 (cluster #1 Of 4), Other Other 7200 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 7100 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 7200 0.22 Functional ≤ 10μM
Z80559 Z80559 U251 7100 0.22 Functional ≤ 10μM

Rings

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

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