UCSF

ZINC64549469

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: 5-[5-[3-[(3S)-7'-bromospiro[pyrrolidine-3,1'-tetralin]-1-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3 5-[5-[3-[(3S)-7'-bromospiro[pyrr…

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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) 4.79 12.5 -52.58 1 6 1 61 503.49 6 ↓
Hi High (pH 8-9.5) 4.79 10.12 -11.69 0 6 0 60 502.482 6 ↓

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 16 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1259 0.27 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 316 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 15.8489319 0.35 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 15.8489319 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1258.92541 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Voltage gated Potassium channels

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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