UCSF

ZINC13766711

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 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) 4.81 10.71 -41 2 2 1 25 387.341 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5092 0.31 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 74 0.42 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 144 0.40 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 11 0.46 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5092 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 73.8 0.42 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 30.05 0.44 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 11.28 0.46 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 17.49 0.45 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 144 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5092 0.31 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 5092 0.31 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 73.8 0.42 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 30.05 0.44 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 11.28 0.46 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 17.49 0.45 Binding ≤ 10μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 144 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle
Dopamine clearance from the synaptic cleft
Dopamine receptors
G alpha (i) signalling events
Na+/Cl- dependent neurotransmitter transporters

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