UCSF

ZINC22778717

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 18 Yes

Popular Name: 2-(3-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethanamine 2-(3-chlorophenyl)-N-methyl-N-(2…

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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) 3.23 8.55 -33.27 1 2 1 8 267.824 6 ↓
Hi High (pH 8-9.5) 3.23 6.1 -2.48 0 2 0 6 266.816 6 ↓
Mid Mid (pH 6-8) 3.23 8.38 -40.36 1 2 1 8 267.824 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 28 0.59 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 6497 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 28.3 0.59 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.84 0.71 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 6497 0.40 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 28.3 0.59 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 0.84 0.71 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.