UCSF

ZINC36216270

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 35 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) 3.26 6.14 -277.41 10 6 3 113 479.689 15
Hi High (pH 8-9.5) 3.26 4.12 -56.23 8 6 1 104 477.673 15
Hi High (pH 8-9.5) 3.26 5.03 -133.36 9 6 2 109 478.681 15
Mid Mid (pH 6-8) 3.26 5.68 -113.7 9 6 2 112 478.681 15
Mid Mid (pH 6-8) 3.26 6.12 -252.63 10 6 3 113 479.689 15
Mid Mid (pH 6-8) 3.26 4.62 -143.22 9 6 2 109 478.681 15
Lo Low (pH 4.5-6) 3.26 7.21 -451.91 11 6 4 118 480.697 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 47 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 47 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 47 0.29 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% )