UCSF

ZINC56768877

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 25 Yes

Download: MOL2 SDF SMILES Flexibase

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) 1.74 6.55 -67.09 2 5 1 60 342.415 3
Mid Mid (pH 6-8) 1.74 4.46 -15 1 5 0 59 341.407 3

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 36 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 34 0.42 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.40 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 36 0.42 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 33.8 0.42 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.61 0.52 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 36 0.42 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 33.8 0.42 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.61 0.52 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 63 0.40 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 17.6 0.43 Functional ≤ 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% )

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