UCSF

ZINC40767180

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 27 No

Popular Name: N-benzyl-4-(2-isopropylimidazol-1-yl)-N,6-dimethyl-5-nitro-pyrimidin-2-amine N-benzyl-4-(2-isopropylimidazol-…

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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) 3.72 16.01 -29.07 1 8 1 94 367.433 6 ↓
Mid Mid (pH 6-8) 3.72 15.43 -9.73 0 8 0 93 366.425 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 770 0.32 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 770 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 770 0.32 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 770 0.32 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.