UCSF

ZINC34026762

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2009 38 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
Hi High (pH 8-9.5) 4.60 11.15 -146.77 5 6 2 68 520.762 15
Hi High (pH 8-9.5) 4.60 8.74 -5.27 3 6 0 62 518.746 15
Hi High (pH 8-9.5) 4.60 9.4 -58.91 4 6 1 67 519.754 15
Mid Mid (pH 6-8) 4.60 10.77 -102.07 5 6 2 65 520.762 15
Mid Mid (pH 6-8) 4.60 11.52 -107.65 5 6 2 68 520.762 15
Mid Mid (pH 6-8) 4.60 12.2 -207.9 6 6 3 69 521.77 15

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 4969 0.20 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 8759 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 835 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 835 0.22 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 4969 0.20 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 8759 0.19 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 835 0.22 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% )