UCSF

ZINC36215424

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 45 No

Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S,6R,15R)-3-(1H-indol-3-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13 (2S)-2-amino-3-(4-hydroxyphenyl)…

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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) -0.50 0.9 -77.31 9 13 1 200 618.715 6 ↓
Mid Mid (pH 6-8) -0.50 0.58 -28.64 8 13 0 199 617.707 6 ↓

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 10 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 28 0.23 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 16 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 10.3 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.09 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 10.3 0.25 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.09 0.27 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 27.5 0.24 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 16.1 0.24 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% )

No pre-computed analogs available. Try a structural similarity search.