UCSF

ZINC03964104

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 31 No

Popular Name: N-[1-[[3-bromo-4-(4-piperidyloxy)phenyl]methyl]pyrrolidin-3-yl]-3,4-dichloro-benzamide N-[1-[[3-bromo-4-(4-piperidyloxy…

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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) 3.85 11.14 -110.9 4 5 2 59 529.306 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 38 0.34 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.31 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7200 0.23 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 140 0.31 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 85 0.32 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.24 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.38 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.26 ADME/T ≤ 10μM
CP343-1-E Cytochrome P450 3A43 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.26 ADME/T ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 100 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 100 0.32 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 38 0.34 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 140 0.31 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 140 0.31 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 85 0.32 Binding ≤ 1μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.38 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 100 0.32 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 38 0.34 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 140 0.31 Binding ≤ 10μM
5HT1F_HUMAN P30939 Serotonin 1f (5-HT1f) Receptor, Human 7200 0.23 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 140 0.31 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 85 0.32 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 4100 0.24 Binding ≤ 10μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.38 Binding ≤ 10μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.38 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 2200 0.26 ADME/T ≤ 10μM
CP343_HUMAN Q9HB55 Cytochrome P450 3A43, Human 1900 0.26 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Dopamine receptors
Fatty acids
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Miscellaneous substrates
Peptide ligand-binding receptors
Serotonin receptors
Xenobiotics

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

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