UCSF

ZINC22453001

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 27 Yes

Popular Name: 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone 2-[4-[(4-chlorophenyl)methyl]pip…

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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) 3.61 10.78 -50.86 1 4 1 28 402.971 4 ↓
Hi High (pH 8-9.5) 3.61 8.56 -11.19 0 4 0 27 401.963 4 ↓
Mid Mid (pH 6-8) 3.61 10.9 -48.01 1 4 1 28 402.971 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 2298 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 14.2 0.41 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 2298 0.29 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 14.2 0.41 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.