UCSF

ZINC03872852

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 24 Yes

Popular Name: Hydroquinidine Hydroquinidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1435-55-8 , 522-66-7

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) 3.30 6.42 -41.31 2 4 1 47 327.448 4 ↓
Lo Low (pH 4.5-6) 3.30 6.85 -90.93 3 4 2 48 328.456 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0120502A2; EP0177742A2; EP0294863A1; EP0381853A2; EP0381853B1; EP0395729B1; EP0407951A2; EP0407951A3; EP0408418B1; EP0411433A3; EP0485169B1; EP0526582A1; EP0543969A1; EP0554508A3; EP0608307A1; EP0643781A1; EP0643781B1; EP0658532A1; EP0658532B1; EP065918 IBM Patent Data
PUBCHEM_PATENT_ID EP0395729B1; EP0526582A1; EP0526608B1; EP0543969A1; EP0608307A1; EP0658532A1; EP0658532B1; EP0663392A1; EP0669339A1; EP0737066A1; EP0776893A1; EP0776905A2; EP0776905A3; EP0876373A1; EP0940170A2; EP0943606A1; EP0977742A1; EP1017687A1; EP1021204A2; EP106322 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 66 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 4000 0.31 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% )