UCSF

ZINC28648651

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 18 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) 3.08 6.4 -24.77 2 4 0 58 268.744 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 6500 0.40 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2000 0.44 Functional ≤ 10μM
Z81233-1-O M21 (Melanoma Cells) (cluster #1 Of 2), Other Other 1400 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6500 0.40 Functional ≤ 10μM
Z81233 Z81233 M21 (Melanoma Cells) 1400 0.46 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2000 0.44 Functional ≤ 10μM

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