UCSF

ZINC13470727

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 26 Yes

Popular Name: 1-[4-(4-methoxyphenyl)cyclohexyl]-4-(2-pyridyl)piperazine 1-[4-(4-methoxyphenyl)cyclohexyl…

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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) 4.09 11.08 -41.07 1 4 1 30 352.502 4 ↓
Hi High (pH 8-9.5) 4.09 9.6 -6.55 0 4 0 29 351.494 4 ↓
Mid Mid (pH 6-8) 4.09 9.89 -34.06 1 4 1 30 352.502 4 ↓

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 94 0.38 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 94 0.38 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.38 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 194 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 291 0.35 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 847 0.33 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 787 0.33 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 792 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 71.6 0.38 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 786 0.33 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 787 0.33 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.1 0.54 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 291 0.35 Binding ≤ 1μM
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 71.6 0.38 Binding ≤ 10μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 786 0.33 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 787 0.33 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.1 0.54 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 291 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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