UCSF

ZINC13794298

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 28 Yes

Popular Name: N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-phenyl-pyridazin-3-amine N-[5-(3,4-dihydro-1H-isoquinolin…

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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) 4.74 13.54 -86.71 3 4 2 43 374.532 8 ↓
Hi High (pH 8-9.5) 4.74 11.1 -11.42 1 4 0 41 372.516 8 ↓
Mid Mid (pH 6-8) 4.74 13.45 -81.51 3 4 2 43 374.532 8 ↓

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 10000 0.25 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 310 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 310 0.33 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 10000 0.25 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 310 0.33 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.