UCSF

ZINC40972438

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 34 Yes

Popular Name: (2S)-2-amino-3-(1H-indol-3-yl)-N-[3-oxo-3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]propanamide (2S)-2-amino-3-(1H-indol-3-yl)-N…

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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) 2.94 7.88 -59.48 6 7 1 115 456.57 7 ↓
Hi High (pH 8-9.5) 2.94 7.56 -26.42 5 7 0 113 455.562 7 ↓
Lo Low (pH 4.5-6) 2.94 8.25 -88.15 7 7 2 116 457.578 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 173 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 173 0.28 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 173 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Rings

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

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