UCSF

ZINC04097448

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 48 No

Popular Name: Metocurine Metocurine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5152-30-7 , 7601-55-0

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) -1.41 8.76 -88.31 0 8 2 55 652.832 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.23e-04 g/l DrugBank-approved
ALOGPS_SOLUBILITY 6.42e-06 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 260 0.19 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 260 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_MOUSE P04756 Acetylcholine Receptor Protein Alpha Chain, Mouse 260 0.19 Binding ≤ 1μM
ACHB_MOUSE P09690 Acetylcholine Receptor Protein Beta Chain, Mouse 260 0.19 Binding ≤ 1μM
ACHA_MOUSE P04756 Acetylcholine Receptor Protein Alpha Chain, Mouse 260 0.19 Binding ≤ 10μM
ACHB_MOUSE P09690 Acetylcholine Receptor Protein Beta Chain, Mouse 260 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable nicotinic acetylcholine receptors
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors

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