UCSF

ZINC01545341

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 27 Yes

Popular Name: 2-methoxyethylBLAHcarboxylic-acid-methyl-ester 2-methoxyethylBLAHcarboxylic-aci…

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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
Hi High (pH 8-9.5) 3.55 4.58 -8.43 1 5 0 55 368.477 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0859610A1; WO1997005869A1 IBM Patent Data

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 3800 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5500 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 740 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_BOVIN P79350 Mu Opioid Receptor, Bovin 740 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3500 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 4800 0.28 Binding ≤ 10μM
OPRM_BOVIN P79350 Mu Opioid Receptor, Bovin 1100 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Peptide ligand-binding receptors

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

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