UCSF

ZINC29312076

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 35 Yes

Popular Name: (2S)-2-[[4-[acetyl-[[(6R)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]methyl]ami (2S)-2-[[4-[acetyl-[[(6R)-2-amin…

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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) -2.35 4.12 -141.26 5 13 -2 213 484.469 9 ↓
Lo Low (pH 4.5-6) -2.35 3 -86.46 6 13 -1 211 485.477 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 600 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 600 0.25 Functional ≤ 10μM

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