UCSF

ZINC00000853

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 19 Yes

Popular Name: Tramadol Tramadol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1197-18-8 , 123134-25-8 , 148229-78-1 , 181289-58-7 , 22204-88-2 , 27203-92-5 , 2914-77-4 , 36282-47-0 , [1197-18-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.18 6.41 -36.54 2 3 1 34 264.389 4 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Analgesic ZereneX Building Blocks
Molecular_Solubility 3.016 Bitter DB
ALOGPS_SOLUBILITY 7.50e-01 g/l DrugBank-approved
biological_use Analgesic IBScreen Bioactives
Purity EP4 APIChem
mechanism Mu-opioid receptor agonist and monoamine reuptake inhibitor ZereneX Building Blocks
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100909; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100909; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID WO1999061405A1 IBM Patent Data

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 9 0.59 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.58 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5300 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7600 0.38 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 790 0.45 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.42 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.40 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3600 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1100 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1900 0.42 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3100 0.41 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.40 Binding ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 9.4 0.59 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 14 0.58 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 790 0.45 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 9.4 0.59 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 14 0.58 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1600 0.43 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2400 0.41 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 3861 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1493 0.43 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2000 0.42 Functional ≤ 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

Rings

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