UCSF

ZINC13730723

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 10 Yes

Popular Name: (2S,3R)-3-(1H-imidazol-4-yl)butan-2-amine (2S,3R)-3-(1H-imidazol-4-yl)buta…

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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) -0.12 1.93 -42.17 4 3 1 56 140.21 2 ↓
Mid Mid (pH 6-8) -0.12 2.38 -98.67 5 3 2 58 141.218 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 6 1.15 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 12 1.11 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 6.2 1.15 Functional ≤ 10μM

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