UCSF

ZINC36221396

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 33 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) 4.59 9.8 -135.94 5 5 2 66 443.591 4
Hi High (pH 8-9.5) 4.59 6.51 -7.41 3 5 0 61 441.575 4
Mid Mid (pH 6-8) 4.59 8.81 -45.85 4 5 1 62 442.583 4
Mid Mid (pH 6-8) 4.59 7.94 -42.53 4 5 1 65 442.583 4

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 1 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 57 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 90 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.77 0.39 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 57.3 0.31 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 90.3 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.77 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 57.3 0.31 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 90.3 0.30 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% )