UCSF

ZINC04192268

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2005 31 No

Popular Name: 2-(1,3-benzoxazol-2-yl)-3-(3-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one 2-(1,3-benzoxazol-2-yl)-3-(3-pyr…

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Other Names:

MFCD03498505

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) 3.39 0.07 -14.72 0 7 0 83 416.433 7 ↓
Lo Low (pH 4.5-6) 3.39 0.18 -41.94 1 7 1 84 417.441 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1700 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1700 0.26 Functional ≤ 10μM

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

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