UCSF

ZINC26943812

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2009 28 Yes

Popular Name: (2R)-2-amino-N-[4-[[(2S)-2-amino-3-phenyl-propanoyl]amino]butyl]-3-phenyl-propanamide (2R)-2-amino-N-[4-[[(2S)-2-amino…

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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) 0.40 4.24 -95.91 8 6 2 113 384.524 11 ↓
Hi High (pH 8-9.5) 0.40 3.77 -54.09 7 6 1 112 383.516 11 ↓
Mid Mid (pH 6-8) 0.40 3.61 -13.53 6 6 0 110 382.508 11 ↓
Mid Mid (pH 6-8) 0.40 3.94 -49.63 7 6 1 112 383.516 11 ↓
Mid Mid (pH 6-8) 0.40 4.24 -95.95 8 6 2 113 384.524 11 ↓

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 1530 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1530 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% )