UCSF

ZINC26155362

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 22 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) 3.02 8.92 -34.9 2 4 1 51 304.41 6
Hi High (pH 8-9.5) 3.02 7.24 -8.97 1 4 0 50 303.402 6

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 260 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 120 0.44 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 260 0.42 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 120 0.44 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 8 0.52 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 260 0.42 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 120 0.44 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 8 0.52 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% )