UCSF

ZINC03978650

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 32 No

Popular Name: Betulin Betulin

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CAS Numbers: , 473-98-3 , CAS# 473-98-3 , [473-98-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 7.16 9.02 -2.79 2 2 0 40 442.728 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 253 TCI
MP 256-257° Oakwood Chemical
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 8900 0.22 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 3800 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 6100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 6100 0.23 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3800 0.24 Functional ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.44 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 8900 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
PPARA activates gene expression
Recycling of bile acids and salts
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol

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