UCSF

ZINC13208878

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 12th, 2008 15 No

Popular Name: 4-(1-allyl-5,6-dihydro-2H-pyridin-3-yl)thiazol-2-amine 4-(1-allyl-5,6-dihydro-2H-pyridi…

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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) 1.75 3.52 -5.94 2 3 0 42 221.329 3 ↓
Mid Mid (pH 6-8) 1.75 3.88 -27.11 3 3 1 43 222.337 3 ↓
Lo Low (pH 4.5-6) 1.75 6.07 -86.72 4 3 2 45 223.345 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 440 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 257 0.62 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 257 0.62 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.