UCSF

ZINC34026763

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 10.68 -146.39 5 6 2 68 520.762 15
Hi High (pH 8-9.5) 4.60 9.8 -5.95 3 6 0 62 518.746 15
Hi High (pH 8-9.5) 4.60 9.67 -56.81 4 6 1 67 519.754 15
Mid Mid (pH 6-8) 4.60 11.97 -101.8 5 6 2 65 520.762 15
Mid Mid (pH 6-8) 4.60 12.62 -232.03 6 6 3 69 521.77 15
Mid Mid (pH 6-8) 4.60 12.07 -94.83 5 6 2 68 520.762 15

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 6059 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1498 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6059 0.19 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1498 0.21 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% )