UCSF

ZINC58568400

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 26 Yes

Popular Name: 3-amino-4,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-b]pyridine-2-carboxamide 3-amino-4,6-dimethyl-N-[[4-(trif…

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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) 3.96 7.21 -34.33 4 4 1 69 380.415 4 ↓
Mid Mid (pH 6-8) 3.96 6.81 -10.14 3 4 0 68 379.407 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 715 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 715 0.33 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 715 0.33 Binding ≤ 10μM

Rings

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