UCSF

ZINC04097800

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 40 No

Popular Name: Cucurbitacin E Cucurbitacin E

Find On: PubMed — Wikipedia — Google

CAS Number: 18444-66-1

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) 3.39 7.71 -18.65 3 8 0 138 556.696 6 ↓

Vendor Notes

Note Type Comments Provided By
Reactome Database Links REACT_15538; REACT_163726; REACT_22239; REACT_22289 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-2-E Integrin Alpha-L (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.24 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 18 0.27 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 40 0.26 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 3200 0.19 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 180 0.24 Binding ≤ 1μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 180 0.24 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 100 0.25 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3200 0.19 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 18 0.27 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 40 0.26 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Integrin cell surface interactions

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

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