UCSF

ZINC04097193

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 20 No

Popular Name: naringenin chalcone naringenin chalcone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25515-46-2 , 73692-50-9

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) 2.69 -1.89 -12.49 4 5 0 98 272.256 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -46.77 3 5 -1 101 271.248 3 ↓
Hi High (pH 8-9.5) 2.69 -1.11 -49.01 3 5 -1 101 271.248 3 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 4CGT_ANTMA; CF1B1_SOYBN; CF1B2_SOYBN; CFI1A_SOYBN; CFI1_ARATH; CFI1_CHRMO; CFI1_FRAAN; CFI1_LOTJA; CFI1_MEDSA; CFI1_PETHY; CFI1_SOYBN; CFI1_VITVI; CFI2A_SOYBN; CFI2B_SOYBN; CFI2_ARATH; CFI2_CHRMO; CFI2_FRAAN; CFI2_LOTJA; CFI2_MEDSA; CFI2_PETHY; CFI2_VITVI ChEBI

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 4800 0.37 Binding ≤ 10μM
MDR2-1-E P-glycoprotein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 4800 0.37 Binding ≤ 10μM
MDR2_MOUSE P21440 P-glycoprotein 2, Mouse 4800 0.37 Binding ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 4800 0.37 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% )