UCSF

ZINC02036756

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 21 No

Popular Name: Iso-ompa Iso-ompa

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CAS Number: 513-00-8

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) 0.73 3.32 -9.95 4 7 0 91 342.361 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-7-E Acetylcholinesterase (cluster #7 Of 12), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
CHLE-7-E Butyrylcholinesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 980 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 733 0.41 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 2500 0.37 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 733 0.41 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

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

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