UCSF

ZINC36215819

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 35 No

Popular Name: (4-azido-N-methyl-anilino)-(cyclopropylmethyl)BLAHdiol (4-azido-N-methyl-anilino)-(cycl…

Find On: PubMed — Wikipedia — Google

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) 4.94 5.91 -46.53 3 8 1 107 474.585 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 1 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.5 0.37 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.5 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )