UCSF

ZINC66099131

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 Yes

Popular Name: 2-[(hydroxy-methoxy-methyl-BLAHyl)amino]acetic 2-[(hydroxy-methoxy-methyl-BLAHy…

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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) 0.03 5.02 -74.16 4 7 1 100 375.445 4 ↓
Hi High (pH 8-9.5) 0.03 4.08 -73.21 3 7 0 95 374.437 4 ↓
Hi High (pH 8-9.5) 0.03 1.85 -45.59 2 7 -1 94 373.429 4 ↓
Mid Mid (pH 6-8) 0.03 2.78 -30.56 3 7 0 99 374.437 4 ↓

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 43 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 43.2 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.89 0.47 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 43.2 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.89 0.47 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% )