UCSF

ZINC66166793

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 19 Yes

Popular Name: (4S)-4-(2-aminoethyl)-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-[3-(trif…

Find On: PubMed — Wikipedia — Google

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) 1.29 4.99 -103.83 6 4 2 66 274.29 5 ↓
Mid Mid (pH 6-8) 1.29 4.49 -57.62 5 4 1 64 273.282 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1310 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 1310 0.43 Binding ≤ 10μM

Rings

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

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