UCSF

ZINC52619107

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2010 33 Yes

Popular Name: PG-01037 PG-01037

Find On: PubMed — Wikipedia — Google

Other Names:

DNC004689

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) 5.18 11.54 -11.48 1 5 0 48 481.427 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 85 0.30 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 62 0.31 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 47 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 375 0.27 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.30 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.36 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 93 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 106 0.30 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.7 0.39 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 375 0.27 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 85.4 0.30 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 62.4 0.31 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 47 0.31 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 106 0.30 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.7 0.39 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 375 0.27 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 85.4 0.30 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 62.4 0.31 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 47 0.31 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 80.9 0.30 Functional ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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

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