UCSF

ZINC36221109

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 25 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) 0.44 2.56 -66.98 4 6 1 83 345.419 1
Hi High (pH 8-9.5) 0.44 0.83 -18.09 3 6 0 82 344.411 1

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 480 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6400 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.40 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 480 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 180 0.38 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 480 0.35 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6400 0.29 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 180 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 66.8 0.40 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 66.8 0.40 Functional ≤ 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% )