UCSF

ZINC36216220

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Substance Information

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

Popular Name: 4-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-methyl-amino]-3-[[(1S)-1-benzyl-2-(methylamino)e 4-[(2R)-2-[[(2S)-2-amino-3-(4-hy…

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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) 3.45 7.68 -105.27 7 6 2 91 492.708 14 ↓
Hi High (pH 8-9.5) 3.45 7.09 -107.04 7 6 2 88 492.708 14 ↓
Hi High (pH 8-9.5) 3.45 7.34 -53.68 6 6 1 90 491.7 14 ↓
Mid Mid (pH 6-8) 3.45 9.06 -121.61 7 6 2 91 492.708 14 ↓

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 339 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 339 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 339 0.25 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% )