UCSF

ZINC22455064

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 25 Yes

Popular Name: 1-benzyl-4-[(2-phenylthiazol-4-yl)methyl]piperazine 1-benzyl-4-[(2-phenylthiazol-4-y…

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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) 4.12 10.27 -36.08 1 3 1 21 350.511 5 ↓
Mid Mid (pH 6-8) 4.12 10.2 -39.01 1 3 1 21 350.511 5 ↓
Mid Mid (pH 6-8) 4.12 7.89 -6.49 0 3 0 19 349.503 5 ↓

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 9200 0.28 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5250 0.30 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 590 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 590 0.35 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 9200 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 5250 0.30 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 590 0.35 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% )

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