UCSF

ZINC26278168

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2009 22 Yes

Popular Name: 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole 2-(1-benzyl-3,6-dihydro-2H-pyrid…

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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) 3.89 11.6 -46.85 1 2 1 17 307.442 3 ↓
Hi High (pH 8-9.5) 3.89 9.26 -8.06 0 2 0 16 306.434 3 ↓

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 560 0.40 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
DRD2-19-E Dopamine D2 Receptor (cluster #19 Of 24), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 600 0.40 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 560 0.40 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 5 0.53 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 600 0.40 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 560 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 5 0.53 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.