UCSF

ZINC66166278

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 17 No

Popular Name: (4S)-4-(2-aminoethyl)-N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine (4S)-4-(2-aminoethyl)-N-(2,6-dic…

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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) 1.68 4.59 -50.01 5 4 1 64 274.175 3 ↓
Lo Low (pH 4.5-6) 1.68 4.74 -93.56 6 4 2 66 275.183 4 ↓

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 7749 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NISCH_RAT Q4G017 Nischarin, Rat 7749 0.42 Binding ≤ 10μM

Rings

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

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