UCSF

ZINC66074417

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 44 No

Popular Name: [1-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]methoxy-propyl-BLAH [1-[3-[4-(2,3-dichlorophenyl)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) 7.44 20.21 -91.9 2 7 2 52 633.668 10 ↓
Hi High (pH 8-9.5) 7.44 15.8 -12.33 0 7 0 50 631.652 10 ↓
Mid Mid (pH 6-8) 7.44 17.99 -46.02 1 7 1 51 632.66 10 ↓
Mid Mid (pH 6-8) 7.44 18.01 -50.1 1 7 1 51 632.66 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 2007 0.18 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 35 0.24 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 2007 0.18 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 35 0.24 Binding ≤ 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.