UCSF

ZINC53314045

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 32 Yes

Popular Name: ethyl-dihydroxy-(trifluoromethyl)BLAHdione ethyl-dihydroxy-(trifluoromethyl…

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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) 2.61 3.99 -14.82 2 7 0 102 446.381 2 ↓
Hi High (pH 8-9.5) 3.37 4.19 -43.67 1 7 -1 104 445.373 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 4013 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 4013 0.24 Functional ≤ 10μM

Rings

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

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