UCSF

ZINC05733553

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2006 23 Yes

Popular Name: Pectolinarigenin Pectolinarigenin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 520-12-7 , [520-12-7]

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) 3.02 3.76 -12.99 2 6 0 89 314.293 3 ↓
Hi High (pH 8-9.5) 2.56 4.31 -45.52 1 6 -1 92 313.285 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 8200 0.31 Functional ≤ 10μM
Z103216-1-O C32 (cluster #1 Of 1), Other Other 7000 0.31 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 5300 0.32 Functional ≤ 10μM
Z80105-1-O COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 4100 0.33 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5600 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 8200 0.31 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5600 0.32 Functional ≤ 10μM
Z103216 Z103216 C32 7000 0.31 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 5300 0.32 Functional ≤ 10μM
Z80105 Z80105 COR-L23 (Lung Carcinoma Cells) 4070 0.33 Functional ≤ 10μM

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