UCSF

ZINC66166620

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 31 Yes

Popular Name: 4-(2-fluoroethoxy)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide 4-(2-fluoroethoxy)-N-[4-[4-(2-me…

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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) 3.65 10.55 -48.92 2 6 1 55 430.544 11 ↓
Hi High (pH 8-9.5) 3.65 8.35 -14.04 1 6 0 54 429.536 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AP2S1-1-E AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic Eukaryotes 660 0.28 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4780 0.24 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 27 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AP2S1_RAT P62744 AP-2 Complex Subunit Sigma, Rat 660 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 27.1 0.34 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.1 0.40 Binding ≤ 1μM
AP2S1_RAT P62744 AP-2 Complex Subunit Sigma, Rat 660 0.28 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 27.1 0.34 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.1 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1400 0.26 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 4780 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
EGFR downregulation
G alpha (i) signalling events
MHC class II antigen presentation
Recycling pathway of L1
Retrograde neurotrophin signalling
Trafficking of GluR2-containing AMPA receptors
WNT5A-dependent internalization of FZD4

Rings

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

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