UCSF

ZINC26849926

Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 22 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) 2.69 7.14 -53.37 3 2 1 31 315.868 5
Hi High (pH 8-9.5) 2.69 6.8 -3.11 2 2 0 29 314.86 5
Lo Low (pH 4.5-6) 2.69 9.43 -121.8 4 2 2 32 316.876 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7718 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7217 0.33 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRX_HUMAN P41146 Nociceptin Receptor, Human 94 0.45 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 7718 0.33 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7217 0.33 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 94 0.45 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% )