UCSF

ZINC12356108

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 24 Yes

Popular Name: MI) MI)

Find On: PubMed — Wikipedia — Google

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) 4.95 12.53 -34.33 1 2 1 14 342.89 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1021204A2; EP1030659A1; US5446070; US5656286; US5661142; US5719197; US6024976; WO1996040086A2; WO1998000168A1; WO1998001134A1; WO1999015210A2; WO2000048636A1 IBM Patent Data

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 8 0.47 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.41 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5380 0.31 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1470 0.34 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 5120 0.31 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3519 0.32 Functional ≤ 10μM
DRD2-18-E Dopamine D2 Receptor (cluster #18 Of 24), Eukaryotic Eukaryotes 1740 0.34 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 794 0.36 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 115 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1000 0.35 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 30 0.44 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1.48 0.52 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 36.6 0.43 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1740 0.34 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 5380 0.31 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1000 0.35 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 30 0.44 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1.48 0.52 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 36.6 0.43 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1470 0.34 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 5120 0.31 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 115 0.40 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.33 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 115 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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