UCSF

ZINC04521307

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 6th, 2005 24 Yes

Popular Name: Quindine Quindine

Find On: PubMed — Wikipedia — Google

CAS Number: 56-54-2

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) 3.06 6.29 -42.11 2 4 1 47 325.432 4 ↓
Lo Low (pH 4.5-6) 3.06 6.72 -92.39 3 4 2 48 326.44 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 171-173? Alfa-Aesar
Melting_Point 171-173° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 323.593657 0.38 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 323.593657 0.38 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 2600 0.33 Binding ≤ 10μM
KCND2_RAT Q63881 Potassium Voltage-gated Channel Subfamily D Member 2, Rat 2200 0.33 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 3200 0.32 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 3200 0.32 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 3200 0.32 Binding ≤ 10μM
SCN5A_HUMAN Q14524 Sodium Channel Protein Type V Alpha Subunit, Human 6900 0.30 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 3200 0.32 Binding ≤ 10μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 7300 0.30 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 2200 0.33 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 10000 0.29 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 25.1188643 0.44 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 51 0.43 Functional ≤ 10μM
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 5000 0.31 Functional ≤ 10μM
CP2DQ_RAT P10634 Cytochrome P450 2D2, Rat 2800 0.32 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 20 0.45 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
CYP2E1 reactions
Fatty acids
Interaction between L1 and Ankyrins
Miscellaneous substrates
Voltage gated Potassium channels
Xenobiotics

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