UCSF

ZINC36216609

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 31 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) 5.07 13.06 -28.16 1 5 1 34 413.545 5
Hi High (pH 8-9.5) 5.07 12.95 -11.79 0 5 0 33 412.537 5
Mid Mid (pH 6-8) 5.07 15.27 -101.73 2 5 2 35 414.553 5
Mid Mid (pH 6-8) 5.07 15.18 -38.3 1 5 1 34 413.545 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2900 0.25 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 390 0.29 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 49 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 28 0.34 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 390 0.29 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 0.84 0.41 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 2900 0.25 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 28 0.34 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 390 0.29 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 0.84 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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