UCSF

ZINC06019879

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2006 21 Yes

CAS Number: 103729-16-4

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) 4.14 1.76 -34.73 1 1 1 4 296.459 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 775 0.41 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 775 0.41 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 775 0.41 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 775 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 939 0.40 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 939 0.40 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 939 0.40 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.53 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.44 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.51 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 58 0.48 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 58 0.48 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1030 0.40 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 314 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 213 0.44 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 23.5 0.51 Binding ≤ 1μM
SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 0.39 0.63 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 112 0.46 Binding ≤ 1μM
SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 1.8 0.58 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.82 0.58 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1.8 0.58 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 775 0.41 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 775 0.41 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 775 0.41 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 775 0.41 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 142 0.46 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 142 0.46 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 142 0.46 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.39 0.63 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.67 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 213 0.44 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1030 0.40 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1450 0.39 Binding ≤ 10μM
SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 0.39 0.63 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 112 0.46 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1.8 0.58 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.82 0.58 Binding ≤ 10μM
SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 1.8 0.58 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1030 0.40 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 1030 0.40 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 1030 0.40 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 1030 0.40 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 142 0.46 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 142 0.46 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 142 0.46 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.39 0.63 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.67 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.4 0.63 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
Na+/Cl- dependent neurotransmitter transporters
Serotonin receptors

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

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