UCSF

ZINC66156934

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 16 Yes

Popular Name: (4S)-4-(2-aminoethyl)-N-(2-bromophenyl)-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-(2-bromo…

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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) 1.18 4.67 -96.13 6 4 2 66 285.189 4 ↓
Mid Mid (pH 6-8) 1.18 4.11 -51.57 5 4 1 64 284.181 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 3700 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 3700 0.48 Binding ≤ 10μM

Rings

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

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