UCSF

ZINC49771987

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 52 No

Popular Name: DNC005648 DNC005648

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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) 5.53 8.15 -111.92 8 9 2 136 705.896 5 ↓
Hi High (pH 8-9.5) 5.53 7.08 -54.34 7 9 1 132 704.888 5 ↓
Hi High (pH 8-9.5) 5.53 4.8 -12.5 6 9 0 131 703.88 5 ↓

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 207 0.18 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 25 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 207 0.18 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 24.9 0.20 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 526 0.17 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 207 0.18 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 24.9 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 526 0.17 Binding ≤ 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.