UCSF

ZINC05128903

Substance Information

In ZINC since Heavy atoms Benign functionality
January 22nd, 2006 24 No

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) 3.48 3.06 -14.84 0 5 0 54 328.364 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 7080 0.30 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9000 0.29 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8070 0.30 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 4900 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8070 0.30 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 4900 0.31 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 7080 0.30 Functional ≤ 10μM
Z80356 Z80356 OVCAR-5 (Ovarian Adenocarcinoma Cells) 9000 0.29 Functional ≤ 10μM

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