UCSF

ZINC27186815

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 22 Yes

Popular Name: USP) USP)

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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) 2.42 9.96 -35.45 1 5 1 57 304.366 5 ↓
Mid Mid (pH 6-8) 2.42 8.98 -11.72 0 5 0 56 303.358 5 ↓

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 325 0.41 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.41 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.41 Binding ≤ 10μM
5HT1E-2-E Serotonin 1e (5-HT1e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 325 0.41 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 325 0.41 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 325 0.41 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 325 0.41 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 7244 0.33 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.35 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3825 0.34 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 96 0.45 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 1050 0.38 Binding ≤ 10μM
SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 8830 0.32 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.53 Functional ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 462 0.40 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 461 0.40 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 524 0.40 Functional ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
Z100251-1-O Monoclonal Antibody (mAb) 2E2 (cluster #1 Of 1), Other Other 4 0.53 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 336 0.41 Binding ≤ 10μM
Z50796-1-O Monkey (cluster #1 Of 1), Other Other 70 0.46 Binding ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 843 0.39 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 696 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 330 0.41 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 330 0.41 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 330 0.41 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 330 0.41 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 330 0.41 Binding ≤ 1μM
SC6A3_MACFA Q9GJT6 Dopamine Transporter, Macfa 95.6 0.45 Binding ≤ 1μM
SC6A3_BOVIN P27922 Dopamine Transporter, Bovin 100 0.45 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 100 0.45 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.1 0.64 Binding ≤ 1μM
Z50796 Z50796 Monkey 70 0.46 Binding ≤ 1μM
Z100251 Z100251 Monoclonal Antibody (mAb) 2E2 3.5 0.54 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 108 0.44 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 108 0.44 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 138 0.44 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 325 0.41 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 325 0.41 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 325 0.41 Binding ≤ 1μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 325 0.41 Binding ≤ 1μM
5HT1F_HUMAN P30939 Serotonin 1f (5-HT1f) Receptor, Human 325 0.41 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 325 0.41 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 325 0.41 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.5 0.59 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 129 0.44 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 330 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 330 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 330 0.41 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 330 0.41 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 330 0.41 Binding ≤ 10μM
SC6A3_BOVIN P27922 Dopamine Transporter, Bovin 100 0.45 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 100 0.45 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.1 0.64 Binding ≤ 10μM
SC6A3_MACFA Q9GJT6 Dopamine Transporter, Macfa 95.6 0.45 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 5140 0.34 Binding ≤ 10μM
Z50796 Z50796 Monkey 70 0.46 Binding ≤ 10μM
Z100251 Z100251 Monoclonal Antibody (mAb) 2E2 3.5 0.54 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 108 0.44 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 108 0.44 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 138 0.44 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 325 0.41 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 325 0.41 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 325 0.41 Binding ≤ 10μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 325 0.41 Binding ≤ 10μM
5HT1F_HUMAN P30939 Serotonin 1f (5-HT1f) Receptor, Human 325 0.41 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 325 0.41 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 325 0.41 Binding ≤ 10μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 1050 0.38 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.5 0.59 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1050 0.38 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 8830 0.32 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 3192 0.35 Binding ≤ 10μM
Z50591 Z50591 Bos Taurus 843 0.39 Functional ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 12 0.50 Functional ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 190 0.43 Functional ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 4.4 0.53 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 182 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 108 0.44 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 289 0.42 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
G alpha (s) signalling events
Na+/Cl- dependent neurotransmitter transporters
Serotonin receptors
Voltage gated Potassium channels

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