UCSF

ZINC14962105

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 24 No

Popular Name: N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide N-[amino(imino)methyl]-2-(2,5-di…

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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) 2.32 8.02 -14.87 4 5 0 86 318.38 4 ↓
Hi High (pH 8-9.5) 2.32 8.27 -50.2 3 5 -1 84 317.372 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.28e-02 g/l DrugBank-experimental

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 3700 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 2800 0.32 Binding ≤ 10μM

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

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