UCSF

ZINC58568462

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 23 Yes

Popular Name: 6-amino-3-hydroxy-2-[3-(trifluoromethyl)phenyl]chromen-4-one 6-amino-3-hydroxy-2-[3-(trifluor…

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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) 3.37 5.52 -10.28 3 4 0 76 321.254 2 ↓
Hi High (pH 8-9.5) 3.37 6.31 -52.57 2 4 -1 79 320.246 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8100 0.31 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other Other 2000 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 8100 0.31 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 2000 0.35 ADME/T ≤ 10μM

Rings

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

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