UCSF

ZINC53093622

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2010 22 Yes

Popular Name: N-Desmethylclozapine N-Desmethylclozapine

Find On: PubMed — Wikipedia — Google

CAS Number: 6104-71-8

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) -0.50 8.07 -102.75 4 4 2 51 314.82 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 99% APIChem
Purity >99% Fluorochem
UniProt Database Links NDMC_PSEDT ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 90 0.45 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 290 0.42 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 51 0.46 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5350 0.34 Binding ≤ 10μM
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic Eukaryotes 18 0.49 Functional ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic Eukaryotes 400 0.41 Functional ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 250 0.42 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 90 0.45 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 290 0.42 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 51 0.46 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4490 0.34 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 250 0.42 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 90 0.45 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 290 0.42 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 51 0.46 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 18 0.49 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 400 0.41 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 170 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors
Voltage gated Potassium channels

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

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