UCSF

ZINC35996626

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 16th, 2009 27 Yes

Popular Name: 4-[(1R,2S)-1-hydroxy-2-[[(2S)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]propyl]phenol 4-[(1R,2S)-1-hydroxy-2-[[(2S)-2-…

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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) 1.96 1.46 -50.62 5 6 1 96 376.473 11 ↓
Hi High (pH 8-9.5) 1.96 0.24 -10.09 4 6 0 91 375.465 11 ↓
Hi High (pH 8-9.5) 1.96 1.77 -36.48 4 6 0 99 375.465 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6020 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 6020 0.27 Functional ≤ 10μM

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