UCSF

ZINC22454240

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 31 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) 4.43 13.47 -39.56 1 4 1 28 420.621 8
Mid Mid (pH 6-8) 4.43 12.88 -38.7 1 4 1 28 420.621 8
Mid Mid (pH 6-8) 4.43 11.18 -7.91 0 4 0 27 419.613 8

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 852 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 182 0.30 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8583 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.42 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.42 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3000 0.25 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3000 0.25 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 10.5 0.36 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8580 0.23 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% )