UCSF

ZINC36216231

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 31 Yes

Popular Name: 4-[(2S)-2-amino-3-[[(1S)-1-[(benzylamino)methyl]-2-(4-hydroxyphenyl)ethyl]-methyl-amino]propyl]pheno 4-[(2S)-2-amino-3-[[(1S)-1-[(ben…

Find On: PubMed — Wikipedia — Google

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) 3.03 6.29 -127.11 7 5 2 88 421.585 11 ↓
Hi High (pH 8-9.5) 3.03 7.18 -139.36 7 5 2 88 421.585 11 ↓
Hi High (pH 8-9.5) 3.03 5.51 -44.03 6 5 1 86 420.577 11 ↓
Mid Mid (pH 6-8) 3.03 6.1 -127.84 7 5 2 85 421.585 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4141 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 4141 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Rings

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