UCSF

ZINC00402830

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 24 Yes

Popular Name: Clemastine Fumarate Clemastine Fumarate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14976-57-9 , 14976-57-9, 15686-51-8 (base) , 14976-57-9; 15686-51-8 , 15686-51-8 , [14976-57-9] , [15686-51-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 4.67 12.71 -35.21 1 2 1 14 344.906 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.05e-04 g/l DrugBank-approved
Therapy antihistaminic SMDC MicroSource
PUBCHEM_PATENT_ID EP0023359A2; EP0130690A2; EP0130690B1; EP0138347A1; EP0155229A2; EP0155229B1; EP0159059A1; EP0205282A2; EP0205282B1; EP0208395A1; EP0214735A1; EP0214735B1; EP0219436A2; EP0219436B1; EP0228959A2; EP0228959B1; EP0242827A1; EP0242827B1; EP0248548A2; EP024854 IBM Patent Data
Target Histamine Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.31 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 5012 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22A1_HUMAN O15245 Solute Carrier Family 22 Member 1, Human 4900 0.31 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
Na+/Cl- dependent neurotransmitter transporters
Neurotransmitter Clearance In The Synaptic Cleft
Norepinephrine Neurotransmitter Release Cycle
Organic cation transport

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