UCSF

ZINC26492480

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 24 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) 3.97 6.83 -43.95 2 5 0 66 375.296 7
Hi High (pH 8-9.5) 3.97 4.69 -43.69 1 5 -1 65 374.288 7
Lo Low (pH 4.5-6) 3.97 6.17 -39.88 3 5 1 63 376.304 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.43 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.43 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 41 0.43 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.43 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 41 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 41.1 0.43 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 41.1 0.43 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 41.1 0.43 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 41.1 0.43 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 41.1 0.43 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 41.1 0.43 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 41.1 0.43 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 41.1 0.43 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 41.1 0.43 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 41.1 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events

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