UCSF

ZINC53298085

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 18 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) 0.97 3.19 -44.17 3 5 1 58 247.322 3
Hi High (pH 8-9.5) 0.97 1.87 -4.92 2 5 0 53 246.314 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 316 0.51 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 501 0.49 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 158 0.53 Binding ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 4000 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 501.187234 0.49 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 316.227766 0.51 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 158.489319 0.53 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 501.187234 0.49 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 316.227766 0.51 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 158.489319 0.53 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 4000 0.42 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Dopamine clearance from the synaptic cleft
Fatty acids
Miscellaneous substrates
Na+/Cl- dependent neurotransmitter transporters
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.