UCSF

ZINC28571238

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 41 No

Popular Name: 4-[(3-dimethylaminoazetidin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl 4-[(3-dimethylaminoazetidin-1-yl…

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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) 3.99 14.01 -57.58 3 9 1 100 563.608 9 ↓
Mid Mid (pH 6-8) 3.99 11.63 -18.22 2 9 0 99 562.6 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 17 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 17 0.27 Functional ≤ 10μM

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