UCSF

ZINC00591900

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 28 Yes

Popular Name: (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[[(3S)-3-hydroxypyrrolidin-1-ium-1-yl]methyl]piperazine-1-ca (3R)-4-[2-(3,4-dichlorophenyl)ac…

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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) 2.00 6.79 -40.57 2 7 1 75 431.34 5 ↓
Hi High (pH 8-9.5) 2.00 4.58 -16.65 1 7 0 73 430.332 5 ↓

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 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.34 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Peptide ligand-binding receptors

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