UCSF

ZINC13794243

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 22 Yes

Popular Name: 3-Pyridazinamine, 4-methyl-6-phenyl-N-(2-(1-piperidinyl)ethyl)-, dihydrochloride; 4-Methyl-6-phenyl-N-(2-(1-piperidinyl)ethyl)-3-pyridazinamine dihydrochloride; LS-129502 3-Pyridazinamine, 4-methyl-6-phe…

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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) 3.59 9.98 -94.35 3 4 2 43 298.434 5 ↓
Hi High (pH 8-9.5) 3.59 7.66 -9.95 1 4 0 41 296.418 5 ↓
Mid Mid (pH 6-8) 3.59 9.95 -83.51 3 4 2 43 298.434 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 5400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 5400 0.34 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 5400 0.34 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.