UCSF

ZINC26657627

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 19 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) 3.03 9.96 -36.9 1 3 1 31 262.373 5
Hi High (pH 8-9.5) 3.03 7.61 -5.04 0 3 0 30 261.365 5

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 5000 0.39 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 5000 0.39 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 5000 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 5000 0.39 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 5000 0.39 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 5000 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 5000 0.39 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5000 0.39 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 5000 0.39 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% )