UCSF

ZINC19367047

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 18 Yes

Popular Name: 1,4-Dicyclohexylpiperazine dihydrochloride; LS-111513; Piperazine, 1,4-dicyclohexyl-, dihydrochloride 1,4-Dicyclohexylpiperazine dihyd…

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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) 4.05 8.18 -31.79 1 2 1 8 251.438 2 ↓
Hi High (pH 8-9.5) 4.05 5.94 -0.66 0 2 0 6 250.43 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.60 Binding ≤ 10μM
SGMR1-6-E Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic Eukaryotes 2 0.68 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 17 0.60 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 2.05 0.68 Binding ≤ 1μM
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 17 0.60 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 2.05 0.68 Binding ≤ 10μM

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