UCSF

ZINC53313775

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 23 Yes

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) 2.81 4.33 -8.11 2 4 0 57 330.453 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 56 0.44 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 32 0.46 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 42 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 42 0.45 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 56 0.44 Functional ≤ 10μM
Z80240 Z80240 MDA-MB-361 32 0.46 Functional ≤ 10μM

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

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