UCSF

ZINC22778632

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 22 Yes

Popular Name: 1-methyl-4-[(1S,3R)-3-phenylindan-1-yl]piperazine 1-methyl-4-[(1S,3R)-3-phenylinda…

Find On: PubMed — Wikipedia — Google

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) 3.46 10.35 -37.01 1 2 1 8 293.434 2 ↓
Hi High (pH 8-9.5) 3.46 7.88 -3.12 0 2 0 6 292.426 2 ↓
Mid Mid (pH 6-8) 3.46 10.13 -35.54 1 2 1 8 293.434 2 ↓

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 480 0.40 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 690 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 480 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 690 0.39 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 480 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 690 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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