UCSF

ZINC03794612

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 34 Yes

Popular Name: 11-[[4-[4-(DIETHYLAMINO)BUTYL]-1-PIPERIDINYL]ACETYL]-5,11-DIHYDRO-6H-PYRIDO[2,3-B][1,4]BENZODIAZEPIN-6-ONE 11-[[4-[4-(DIETHYLAMINO)BUTYL]-1…

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CAS Number: 123548-16-3

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) 4.23 14.09 -85.07 3 7 2 77 465.642 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 34 0.31 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 34 0.31 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 3.7 0.35 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 34 0.31 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 3.7 0.35 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.