UCSF

ZINC36216104

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 39 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) -0.94 7.9 -66.5 6 10 0 167 538.645 11
Mid Mid (pH 6-8) -0.94 7.7 -70.1 5 10 -1 165 537.637 11

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 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.25 Binding ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.36 Binding ≤ 1μM
OPRD_PIG P79291 Delta Opioid Receptor, Pig 0.1 0.36 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 86.8 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 86.8 0.25 Binding ≤ 1μM
OPRD_PIG P79291 Delta Opioid Receptor, Pig 0.1 0.36 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.36 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 1051 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1051 0.21 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 1500 0.21 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% )