UCSF

ZINC04097714

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 33 No

Popular Name: Betulinic acid Betulinic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 472-15-1 , [472-15-1]

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) 7.04 12.1 -48.88 1 3 -1 60 455.703 2 ↓
Lo Low (pH 4.5-6) 7.04 10.34 -5.48 2 3 0 58 456.711 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 294 TCI
Purity >98% Fluorochem
UniProt Database Links LUPS_GLYGL ChEBI
Target N/A Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 6500 0.22 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2170 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z103202-1-O 8505C (cluster #1 Of 2), Other Other 7260 0.22 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 5200 0.22 Functional ≤ 10μM
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 4100 0.23 Functional ≤ 10μM
Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 8200 0.22 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 3100 0.23 Functional ≤ 10μM
Z50636-1-O Sindbis Virus (cluster #1 Of 3), Other Other 500 0.27 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7000 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 6480 0.22 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 6650 0.22 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 1400 0.25 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 36 0.32 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 27 0.32 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 26 0.32 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 900 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLB_RAT P06766 DNA Polymerase Beta, Rat 6500 0.22 Binding ≤ 10μM
Z103202 Z103202 8505C 6700 0.22 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 6650 0.22 Functional ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 0.1 0.42 Functional ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 1040 0.25 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 1400 0.25 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 26 0.32 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 36.4 0.32 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 8200 0.22 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1400 0.25 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 26.9 0.32 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 2600 0.24 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5200 0.22 Functional ≤ 10μM
Z50636 Z50636 Sindbis Virus 457.08819 0.27 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 7000 0.22 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 6400 0.22 Functional ≤ 10μM
Z80897 Z80897 H9 (T-lymphoid Cells) 1400 0.25 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Base-free sugar-phosphate removal via the single-nucleotide replacement pathway
Class A/1 (Rhodopsin-like receptors)
Endogenous sterols
G alpha (s) signalling events
PPARA activates gene expression
Recycling of bile acids and salts
Removal of DNA patch containing abasic residue
Resolution of AP sites via the single-nucleotide replacement pathway
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% )