UCSF

ZINC40408037

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 25 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) -0.41 -2.2 -14.82 4 9 0 135 349.295 2
Hi High (pH 8-9.5) -0.41 -1.2 -60.69 3 9 -1 137 348.287 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 300 0.37 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 400 0.36 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 100 0.39 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 100 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 100 0.39 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 300 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 400 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 100 0.39 Functional ≤ 10μM

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