UCSF

ZINC58569003

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 21 Yes

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 3.60 10.13 -39.06 1 3 1 31 284.379 3
Mid Mid (pH 6-8) 3.60 7.91 -4.41 0 3 0 30 283.371 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.49 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1530 0.39 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.48 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 910 0.40 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5070 0.35 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 1140 0.40 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 7480 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 910 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 481 0.42 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 68 0.48 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 53 0.49 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1570 0.39 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 481 0.42 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 53 0.49 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1040 0.40 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1140 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2330 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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

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