UCSF

ZINC35857039

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2009 22 Yes

Popular Name: N,N-dimethyl-2-[3-[(1R)-1-(2-pyridyl)ethyl]benzothiophen-2-yl]ethanamine N,N-dimethyl-2-[3-[(1R)-1-(2-pyr…

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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) 4.05 10.9 -42.69 1 2 1 17 311.474 5 ↓
Hi High (pH 8-9.5) 4.05 8.42 -6.89 0 2 0 16 310.466 5 ↓
Lo Low (pH 4.5-6) 4.05 11.84 -92.52 2 2 2 19 312.482 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5300 0.34 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6900 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 12 0.50 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 5.3 0.53 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1400 0.37 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 12 0.50 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1400 0.37 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 6900 0.33 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Histamine receptors
Miscellaneous substrates
Muscarinic acetylcholine receptors
Voltage gated Potassium channels
Xenobiotics

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