UCSF

ZINC28711344

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 35 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) 5.14 11.74 -58.82 3 5 1 57 511.473 7
Mid Mid (pH 6-8) 5.14 9.42 -15.61 2 5 0 56 510.465 7

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 3 0.34 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 84 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 84 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.5 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 84 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.5 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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