UCSF

ZINC36215611

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 41 No

Popular Name: (2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acety (2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(…

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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) 0.48 -0.47 -57.38 10 12 1 207 569.683 15 ↓
Mid Mid (pH 6-8) 0.48 -0.75 -21.12 9 12 0 206 568.675 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.29 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2.5 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.21 0.30 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2.5 0.29 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.21 0.30 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 8.26 0.28 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7.63 0.28 Functional ≤ 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% )