UCSF

ZINC45261853

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 26 Yes

Popular Name: (2S,3S)-2-[(3R)-4-(3-cyclohexylpropyl)-3-isopropyl-piperazin-1-yl]-N,3-dimethyl-pentan-1-amine (2S,3S)-2-[(3R)-4-(3-cyclohexylp…

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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) 5.75 12.71 -104.42 3 3 2 24 367.666 10 ↓
Hi High (pH 8-9.5) 5.75 10.47 -38.27 2 3 1 23 366.658 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 58 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 57.5439937 0.39 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1000 0.32 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 57.5439937 0.39 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1000 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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