UCSF

ZINC22939483

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 33 Yes

Popular Name: 3-[(S)-[(2R)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-(4-tert-butylphenyl)methyl]phenol 3-[(S)-[(2R)-4-benzyl-2-(hydroxy…

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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) 5.37 9.92 -40.1 3 4 1 48 445.627 7 ↓
Mid Mid (pH 6-8) 5.37 9.42 -33.83 3 4 1 48 445.627 7 ↓
Mid Mid (pH 6-8) 5.37 7.53 -7.16 2 4 0 47 444.619 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7980 0.22 Binding ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2263 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 38 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 38 0.31 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7980 0.22 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2263 0.24 Functional ≤ 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% )

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