UCSF

ZINC01553549

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 20 Yes

Popular Name: 4-Hydroxyatomoxetine 4-Hydroxyatomoxetine

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CAS Number: 435293-66-6

Other Names:

4'-HydroxyAtomoxetine

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) 3.53 -1.19 -43.19 3 3 1 46 272.368 6 ↓

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 1490 0.41 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 88 0.49 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 164 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 88 0.49 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 88 0.49 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 164 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 164 0.47 Binding ≤ 1μM
OPRD_PIG P79291 Delta Opioid Receptor, Pig 1490 0.41 Binding ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1490 0.41 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 88 0.49 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 88 0.49 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 164 0.47 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 164 0.47 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% )