UCSF

ZINC03797738

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 Yes

Popular Name: 2-(3,4-dichlorophenyl)-1-[5-(1-piperidylmethyl)-9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-yl]-ethan 2-(3,4-dichlorophenyl)-1-[5-(1-p…

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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) 5.14 1.06 -42.35 1 3 1 24 424.417 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 445 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.47 0.48 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 445 0.33 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.47 0.48 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 445 0.33 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% )