UCSF

ZINC27987836

Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2009 26 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) 0.52 2.81 -17.1 2 7 0 102 350.33 1
Hi High (pH 8-9.5) 0.52 3.59 -64.57 1 7 -1 104 349.322 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 7190 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3970 0.29 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 2170 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80012 Z80012 A 172 (Glioblastoma Cells) 7190 0.28 Functional ≤ 10μM
Z80751 Z80751 Caov-3 Cell Line 2170 0.30 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3970 0.29 Functional ≤ 10μM

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