UCSF

ZINC04212206

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 27 Yes

Popular Name: BUCINDOLOL BUCINDOLOL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 70369-47-0 , 70369-47-0; 71119-11-4

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) 3.61 7.27 -52.11 4 5 1 86 364.469 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 50 0.38 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 50 0.38 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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