UCSF

ZINC28564378

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 24 Yes

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) 4.15 10.72 -42.6 3 2 1 29 329.414 4
Mid Mid (pH 6-8) 4.15 9.52 -40.99 3 2 1 29 329.414 4
Mid Mid (pH 6-8) 4.15 10.76 -120.4 4 2 2 33 330.422 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 154 0.40 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 997 0.35 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 4150 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 8.45 0.47 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 154 0.40 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 997 0.35 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 8.45 0.47 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 154 0.40 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 997 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 4150 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
G alpha (q) signalling events
Muscarinic acetylcholine receptors
Na+/Cl- dependent neurotransmitter transporters

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