UCSF

ZINC28826085

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 33 No

Popular Name: (NZ)-N-[amino-(3-hydroxypropylamino)methylene]-2-[4-(2-chlorophenyl)-2-(4-propoxyphenyl)-3-thienyl]a (NZ)-N-[amino-(3-hydroxypropylam…

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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) 4.98 10.64 -35.77 5 6 1 99 487.045 11 ↓
Mid Mid (pH 6-8) 5.11 10.16 -40.51 5 6 1 96 487.045 12 ↓
Mid Mid (pH 6-8) 4.98 9.22 -13.68 4 6 0 97 486.037 11 ↓
Mid Mid (pH 6-8) 4.98 9.28 -15.37 4 6 0 97 486.037 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 150 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 150 0.29 Binding ≤ 10μM

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

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