UCSF

ZINC02509756

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 18 Yes

Popular Name: O-Desmethyltramadol O-Desmethyltramadol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1261393-87-6 , 144830-15-9 , 80456-81-1

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) 2.64 4.25 -36.98 3 3 1 45 250.362 3 ↓

Vendor Notes

Note Type Comments Provided By
Indications analgesic KeyOrganics Bioactives

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 2900 0.43 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 450 0.49 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.63 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 43 0.57 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 6700 0.40 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 4600 0.42 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 9900 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 450 0.49 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 47 0.57 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2900 0.43 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 450 0.49 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 47 0.57 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 6700 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 4600 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Na+/Cl- dependent neurotransmitter transporters
Opioid Signalling
Peptide ligand-binding receptors

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