UCSF

ZINC04175443

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2005 19 No

Popular Name: 2',4',6'-trihydroxychalcone 2',4',6'-trihydroxychalcone

Find On: PubMed — Wikipedia — Google

CAS Number: 4197-97-1

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) 3.17 0.94 -11.08 3 4 0 78 256.257 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -48.76 2 4 -1 81 255.249 3 ↓
Hi High (pH 8-9.5) 3.17 1.72 -45.68 2 4 -1 81 255.249 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 4600 0.39 Binding ≤ 10μM
MDR2_MOUSE P21440 P-glycoprotein 2, Mouse 4600 0.39 Binding ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 4600 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
PPARA activates gene expression

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