UCSF

ZINC66065935

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 35 Yes

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) 2.35 10.58 -79.8 4 7 1 100 479.597 8
Hi High (pH 8-9.5) 2.35 9.64 -77.16 3 7 0 95 478.589 8
Hi High (pH 8-9.5) 2.35 7.4 -46.82 2 7 -1 94 477.581 8
Mid Mid (pH 6-8) 2.35 8.33 -32.3 3 7 0 99 478.589 8

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 1 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.73 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.19 0.39 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.73 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.19 0.39 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% )