UCSF

ZINC26180428

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 30 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) 0.99 4.31 -78.21 4 8 0 123 418.49 6
Hi High (pH 8-9.5) 0.99 4.13 -54.1 3 8 -1 122 417.482 6
Lo Low (pH 4.5-6) 0.99 3.19 -45.12 5 8 1 121 419.498 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 1), Eukaryotic Eukaryotes 144 0.32 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 144 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 144 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 144 0.32 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 144 0.32 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 144 0.32 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% )