UCSF

ZINC13514767

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 32 Yes

Popular Name: (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[6,5-d]pyrimidin-6-yl]methylamino]benzoy (2S)-2-[[4-[[(6S)-2-amino-4-oxo-…

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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) -1.96 5.82 -127.26 6 12 -2 205 442.432 9 ↓
Lo Low (pH 4.5-6) -1.96 3.84 -69.49 7 12 -1 202 443.44 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 6 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 10 0.35 Functional ≤ 10μM

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