UCSF

ZINC36216226

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 36 Yes

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) 2.78 3.28 -282.45 11 7 3 134 495.688 15
Hi High (pH 8-9.5) 2.78 1.26 -59.84 9 7 1 124 493.672 15
Hi High (pH 8-9.5) 2.78 2.18 -137.29 10 7 2 129 494.68 15
Mid Mid (pH 6-8) 2.78 3.27 -258.4 11 7 3 134 495.688 15
Mid Mid (pH 6-8) 2.78 2.89 -123.16 10 7 2 132 494.68 15
Mid Mid (pH 6-8) 2.78 1.76 -147.78 10 7 2 129 494.68 15
Lo Low (pH 4.5-6) 2.78 4.37 -458.69 12 7 4 138 496.696 15

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 138 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 138 0.27 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 138 0.27 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% )