UCSF

ZINC13862256

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 11 Yes

Popular Name: LS-191812 LS-191812

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) 1.72 5.87 -35.09 2 2 1 30 165.241 2 ↓
Mid Mid (pH 6-8) 1.72 5.38 -7.59 1 2 0 29 164.233 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0301456A2; EP0301456B1; WO1997035858A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1D-2-E Alpha-1d Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 1.08 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 3.1 1.08 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 3.1 1.08 Binding ≤ 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.