UCSF

ZINC22454208

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 35 Yes

Popular Name: AF-DX 384 AF-DX 384

Find On: PubMed — Wikipedia — Google

CAS Numbers: 118290-26-9; 118290-27-0 , [118290-27-0]

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) 3.90 12.19 -48.28 3 8 1 87 479.649 9 ↓
Mid Mid (pH 6-8) 3.90 10.88 -46.2 3 8 1 87 479.649 9 ↓
Lo Low (pH 4.5-6) 3.90 13.14 -180.81 5 8 3 90 481.665 9 ↓

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 12 0.32 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 12.4 0.32 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 5.28 0.33 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 12.4 0.32 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 5.28 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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