UCSF

ZINC22924636

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 26 Yes

Popular Name: LS-40945 LS-40945

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) 3.36 10.14 -51.77 1 4 1 30 368.526 5 ↓
Mid Mid (pH 6-8) 3.36 10.2 -45.86 1 4 1 30 368.526 5 ↓
Mid Mid (pH 6-8) 3.36 7.82 -8.59 0 4 0 28 367.518 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.30 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_RAT P31390 Histamine H1 Receptor, Rat 7 0.44 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 30 0.41 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3 0.46 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 7 0.44 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 30 0.41 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 3000 0.30 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3 0.46 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 500 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Muscarinic acetylcholine receptors
Serotonin receptors

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