UCSF

ZINC34950033

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2009 29 Yes

Popular Name: N-[3-[(4S)-2-amino-4-cyclohexyl-1-methyl-5-oxo-imidazol-4-yl]phenyl]-1-methyl-pyrrole-2-carboxamide N-[3-[(4S)-2-amino-4-cyclohexyl-…

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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) 3.01 10.43 -45.79 4 7 1 92 394.499 4 ↓
Hi High (pH 8-9.5) 3.01 10.46 -10.92 3 7 0 90 393.491 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 860 0.29 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 180 0.33 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 860 0.29 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 180 0.33 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 860 0.29 Binding ≤ 10μM

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