UCSF

ZINC04097404

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 40 No

Popular Name: Vecuronium Vecuronium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50700-72-6 , [50700-72-6]

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) 2.35 6.65 -80.57 1 6 2 57 558.848 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.86e-05 g/l DrugBank-approved
biological_use Competitive neuromuscular blocker IBScreen Bioactives IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01010v; 1 bromide NIH Clinical Collection via PubChem
mechanism Non depolarising neuromuscular blocking agent IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01010v; SALT: 1 bromide NIH Clinical Collection via PubChem
biological_use Used as a skeletal muscle relaxant during surgery IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNN1-2-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.19 Binding ≤ 10μM
KCNN2-2-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.19 Binding ≤ 10μM
KCNN3-2-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNN1_HUMAN Q92952 Small Conductance Calcium-activated Potassium Channel Protein 1, Human 4500 0.19 Binding ≤ 10μM
KCNN2_HUMAN Q9H2S1 Small Conductance Calcium-activated Potassium Channel Protein 2, Human 4500 0.19 Binding ≤ 10μM
KCNN3_HUMAN Q9UGI6 Small Conductance Calcium-activated Potassium Channel Protein 3, Human 4500 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ activated K+ channels

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