UCSF

ZINC13760733

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 24 Yes

Popular Name: BRD-K59830177-001-01-0 BRD-K59830177-001-01-0

Find On: PubMed — Wikipedia — Google

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) 2.77 8.26 -34.11 2 5 1 49 320.42 4 ↓
Mid Mid (pH 6-8) 2.77 8.3 -10.2 1 5 0 48 319.412 4 ↓
Mid Mid (pH 6-8) 2.77 10.55 -39.6 2 5 1 49 320.42 4 ↓
Mid Mid (pH 6-8) 2.77 8.71 -72.91 3 5 2 51 321.428 4 ↓
Lo Low (pH 4.5-6) 2.77 10.64 -110.03 3 5 2 50 321.428 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1530 0.34 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 2190 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 8.5 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2190 0.33 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1530 0.34 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 8.5 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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