UCSF

ZINC00001931

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 19 Yes

Popular Name: 2-(2-Benzylphenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate 2-(2-Benzylphenoxy)-N,N-dimethyl…

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CAS Numbers: 1176-08-5 , 92-12-6 , [1176-08-5]

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) 3.94 10.74 -38.21 1 2 1 14 256.369 6 ↓
Hi High (pH 8-9.5) 3.94 8.21 -4.39 0 2 0 12 255.361 6 ↓

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 343 0.48 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2765 0.41 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 414 0.47 Binding ≤ 10μM
DRD2-3-E Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic Eukaryotes 2740 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 343 0.48 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 414 0.47 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 343 0.48 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2740 0.41 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 2765 0.41 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 414 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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