UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13726481
13726481

Draw Identity 99% 90% 80% 70%

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-(…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Parameters Provided:

ring.id = 60726
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 60726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60726&filter.purchasability=annotated

Embed Link to Results