UCSF

ZINC02516049

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 25 Yes

Popular Name: LS-41596 LS-41596

Find On: PubMed — Wikipedia — Google

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) 2.97 8.37 -43.23 2 5 1 54 362.471 8 ↓
Hi High (pH 8-9.5) 2.97 7.03 -10.91 1 5 0 49 361.463 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 5012 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 0.2 0.54 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 0.2 0.54 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events

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

No pre-computed analogs available. Try a structural similarity search.