UCSF

ZINC53313324

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 22 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) 2.79 7.43 -45.48 3 4 1 49 293.394 3
Hi High (pH 8-9.5) 2.79 6.12 -5.28 2 4 0 44 292.386 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 25 0.48 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.46 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 15.8489319 0.50 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 25.1188643 0.48 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1.25892541 0.57 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 15.8489319 0.50 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 25.1188643 0.48 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1.25892541 0.57 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 50 0.46 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.