UCSF

ZINC40864179

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 33 Yes

Popular Name: (2R)-2-[[9-isopropyl-6-[[4-(3-pyridyl)phenyl]methylamino]purin-2-yl]amino]-3-methyl-butan-1-ol (2R)-2-[[9-isopropyl-6-[[4-(3-py…

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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) 4.62 11.84 -13.08 3 8 0 101 445.571 9 ↓
Lo Low (pH 4.5-6) 4.62 12.14 -33.92 4 8 1 102 446.579 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 760 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 760 0.26 ADME/T ≤ 10μM

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