UCSF

ZINC13673861

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 Yes

Popular Name: (2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[(2-propyl-1H-imidazol-4-yl)methyl]ethyl]-5 (2S)-N-[(1S)-2-[(2S)-2-carbamoyl…

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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) -0.87 1.91 -58.21 6 10 1 152 405.479 8 ↓
Mid Mid (pH 6-8) -0.87 1.51 -26.66 5 10 0 150 404.471 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.37 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 290 0.32 Binding ≤ 1μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 24 0.37 Binding ≤ 1μM
TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 290 0.32 Binding ≤ 10μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 24 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events

Rings

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

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