UCSF

ZINC36221399

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 34 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) 4.90 11.97 -134.87 4 5 2 55 457.618 5
Hi High (pH 8-9.5) 4.90 8.68 -7.75 2 5 0 50 455.602 5
Mid Mid (pH 6-8) 4.90 10.98 -45.25 3 5 1 51 456.61 5
Mid Mid (pH 6-8) 4.90 10.1 -42.18 3 5 1 54 456.61 5

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 27 0.31 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2679 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 671 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 27.4 0.31 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 671.2 0.25 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 27.4 0.31 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2679 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 671.2 0.25 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% )