UCSF

ZINC36124283

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 40 No

Popular Name: 1,3-Benzenediamine, N,N'-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-4,6-dinitro-; BRN 5369860; LS-29569; N,N'-Bis(2-(5-(dimethylaminomethyl)-2-furanyl)methylthioethyl)-4,6-dinitro-1,3-benzenediamine 1,3-Benzenediamine, N,N'-bis(2-(…

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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) 4.27 16.34 -90.23 4 12 2 151 594.76 18 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 28 0.26 Binding ≤ 10μM
ACM1-5-E Muscarinic Acetylcholine Receptor M1 (cluster #5 Of 5), Eukaryotic Eukaryotes 490 0.22 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 590 0.22 Binding ≤ 10μM
CHLE-3-E Butyrylcholinesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 25 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 28 0.26 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 25 0.27 Binding ≤ 1μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 490 0.22 Binding ≤ 1μM
ACM2_MOUSE Q9ERZ4 Muscarinic Acetylcholine Receptor M2, Mouse 590 0.22 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 28 0.26 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 25 0.27 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 490 0.22 Binding ≤ 10μM
ACM2_MOUSE Q9ERZ4 Muscarinic Acetylcholine Receptor M2, Mouse 590 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Rings

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