UCSF

ZINC56824245

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 36 No

Popular Name: (E)-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-3-phenyl-prop-2-enamide (E)-N-[cyclopropylmethyl(dihydro…

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Annotations

Vendors

    None

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) 3.87 9.12 -60.85 3 6 1 74 487.62 5 ↓
Hi High (pH 8-9.5) 3.87 7 -18.07 2 6 0 73 486.612 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_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.42 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.