UCSF

ZINC52604067

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2010 21 Yes

Popular Name: 3-[4-[4-(2-thienyl)-3,6-dihydro-2H-pyridin-1-yl]but-1-ynyl]pyridine 3-[4-[4-(2-thienyl)-3,6-dihydro-…

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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) 3.09 9.22 -6.58 0 2 0 16 294.423 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-22-E Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic Eukaryotes 255 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 255 0.44 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 255 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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