UCSF

ZINC13673864

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]-1-[(2-isopropyl-1H-imidazol-4-yl)methyl]-2-oxo-ethy (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) -0.89 1.74 -56.78 6 10 1 152 405.479 7 ↓
Ref Reference (pH 7) -0.89 1.69 -56.31 6 10 1 152 405.479 7 ↓
Mid Mid (pH 6-8) -0.89 1.29 -26.59 5 10 0 150 404.471 7 ↓
Mid Mid (pH 6-8) -0.89 1.26 -26.99 5 10 0 150 404.471 7 ↓

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 1500 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 1500 0.28 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.