UCSF

ZINC56738495

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 30 No

Popular Name: (5S)-cyclopropylmethyl-dihydroxy-3'-methylene-spiro[BLAH-5,5'-tetrahydrofuran]-2'-one (5S)-cyclopropylmethyl-dihydroxy…

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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) 1.13 6.58 -50.21 3 6 1 80 410.49 2 ↓
Hi High (pH 8-9.5) 1.13 4.79 -16.13 2 6 0 79 409.482 2 ↓

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 6 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
OPRM-4-E Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.37 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 6 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.37 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6 0.38 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.37 Binding ≤ 1μM
OPRM_BOVIN P79350 Mu Opioid Receptor, Bovin 1.8 0.41 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.37 Binding ≤ 1μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 6 0.38 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.37 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.37 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.37 Binding ≤ 10μM
OPRM_BOVIN P79350 Mu Opioid Receptor, Bovin 1.8 0.41 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.37 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 12.5 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Rings

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

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