UCSF

ZINC36216002

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 47 No

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) 0.81 12.52 -80.72 6 10 0 167 634.733 12
Mid Mid (pH 6-8) 0.81 12.22 -60.62 5 10 -1 165 633.725 12

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 6 0.24 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.16 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.15 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.48 0.28 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 1.22 0.27 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.48 0.28 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 1.22 0.27 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10000 0.15 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% )