UCSF

ZINC66127476

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 Yes

Popular Name: N-[(3S)-3-hydroxy-4-[4-(2-propoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide N-[(3S)-3-hydroxy-4-[4-(2-propox…

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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) 3.36 6.45 -13.99 3 7 0 81 450.583 10 ↓
Mid Mid (pH 6-8) 3.36 8.71 -47.83 4 7 1 82 451.591 10 ↓

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 4960 0.23 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 62.1 0.31 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 4960 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 62.1 0.31 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.51 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events

Rings

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

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