UCSF

ZINC53147203

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2010 40 No

Popular Name: DNC000931 DNC000931

Find On: PubMed — Wikipedia — Google

CAS Number: 58569-55-4

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) -1.71 2.22 -54.52 7 12 -1 203 572.664 16 ↓

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 47 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4467 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 277 0.23 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 240 0.23 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 200 0.23 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 13 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1.03 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1 0.32 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 13 0.28 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 18 0.27 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 200 0.23 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 19 0.27 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 18 0.27 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 277 0.23 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 18 0.27 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1.03 0.31 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1 0.32 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 13 0.28 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 4467 0.19 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 18 0.27 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 200 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 19 0.27 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 18 0.27 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 277 0.23 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 18 0.27 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 200 0.23 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 13 0.28 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% )