UCSF

ZINC02530707

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 28 Yes

Popular Name: adol- adol-

Find On: PubMed — Wikipedia — Google

CAS Number: 87173-97-5

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) 4.28 0.5 -42.9 1 4 1 33 426.408 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0852494A2; EP0893950A1; US5840696; US5849761; US5859043; US5965701; US5994372; US6096513; US6166039; WO1994028132A2; WO1997009973A2; WO1997033580A1; WO1998026770A2; WO2000004046A2; WO2000004151A2; WO2000072835A2 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 9400 0.25 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 252 0.33 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 18 0.39 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 1.13 0.45 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 252 0.33 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 9400 0.25 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 18 0.39 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 1.13 0.45 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 252 0.33 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.28 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% )