UCSF

ZINC00391976

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 20 No

Popular Name: 3',4',7-Trihydroxyisoflavone 3',4',7-Trihydroxyisoflavone

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CAS Number: 485-63-2

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) 2.07 -3.11 -13.08 3 5 0 90 270.24 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 278-281 C Indofine
MP 278-281o C Indofine
APPEARANCE Gray powder Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.52 Binding ≤ 10μM
TYRO-1-E Tyrosinase (cluster #1 Of 2), Eukaryotic Eukaryotes 5230 0.37 Binding ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 7100 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 38 0.52 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 38 0.52 Binding ≤ 10μM
TYRO_MOUSE P11344 Tyrosinase, Mouse 5230 0.37 Binding ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 7100 0.36 Functional ≤ 10μM

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

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