UCSF

ZINC13794249

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 Yes

Popular Name: 6-(4-chlorophenyl)-4-methyl-N-[2-(1-piperidyl)ethyl]pyridazin-3-amine 6-(4-chlorophenyl)-4-methyl-N-[2…

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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) 4.27 10.5 -98.2 3 4 2 43 332.879 5 ↓
Hi High (pH 8-9.5) 4.27 8.18 -8.97 1 4 0 41 330.863 5 ↓
Mid Mid (pH 6-8) 4.27 10.47 -88.2 3 4 2 43 332.879 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1300 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 1300 0.36 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1300 0.36 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.