UCSF

ZINC42835500

Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 44 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) 0.95 8.59 -58.28 6 10 1 147 600.74 12
Mid Mid (pH 6-8) 0.95 8.27 -25.73 5 10 0 145 599.732 12

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 273 0.21 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2723 0.18 Functional ≤ 10μM
Q8CGM4-1-E Mu-opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1810 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 272.7 0.21 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 272.7 0.21 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 2723 0.18 Functional ≤ 10μM
Q8CGM4_CAVPO Q8CGM4 Mu-opioid Receptor, Guinea Pig 1810 0.18 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% )