UCSF

ZINC36216351

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 36 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) 3.45 7.28 -106.75 7 6 2 91 492.708 14
Hi High (pH 8-9.5) 3.45 6.87 -112.97 7 6 2 88 492.708 14
Hi High (pH 8-9.5) 3.45 6.92 -52.31 6 6 1 90 491.7 14
Mid Mid (pH 6-8) 3.45 8.65 -121.87 7 6 2 91 492.708 14

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 8529 0.20 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1450 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 37 0.29 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8529 0.20 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1450 0.23 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 37 0.29 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% )