UCSF

ZINC13652941

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 29 Yes

Popular Name: 5-[(3-chlorophenyl)carbamoylamino]-2-dimethylamino-N-(3-ethoxypropyl)benzamide 5-[(3-chlorophenyl)carbamoylamin…

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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) 3.65 6.79 -16.59 3 7 0 83 418.925 9 ↓

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 9800 0.24 Binding ≤ 10μM
BACE1-1-E Beta-secretase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.37 Functional ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 97 0.34 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 97 0.34 Binding ≤ 10μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 23.3 0.37 Functional ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 23.3 0.37 Functional ≤ 10μM

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