UCSF

ZINC00837039

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 26 Yes

Popular Name: 1-(4-chlorobenzyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidine 1-(4-chlorobenzyl)-4-[5-(4-chlor…

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CAS Number: 156337-47-2

Other Names:

MFCD00665086

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) 5.39 -0.32 -47.68 2 3 1 33 387.334 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 184 - 185 KeyOrganics

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 820 0.33 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 61 0.39 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 240 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 240 0.36 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 820 0.33 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 61 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 240 0.36 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 820 0.33 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 61 0.39 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.