UCSF

ZINC03827029

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 26 No

Popular Name: (S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (S)-3-(Pyridin-3-yl)propyl 1-(3,…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 186452-09-5 , [186452-09-5]

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) 2.21 2.35 -12.14 0 6 0 76 360.454 9 ↓
Lo Low (pH 4.5-6) 2.21 2.47 -40.96 1 6 1 77 361.462 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.32e-01 g/l DrugBank-experimental
Purity 95% Fluorochem
Indications antiparkinsons KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_RAT Q62658 FK506-binding Protein 1A, Rat 7.5 0.44 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 7.5 0.44 Binding ≤ 1μM
FKB1A_RAT Q62658 FK506-binding Protein 1A, Rat 7.5 0.44 Binding ≤ 10μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 7.5 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TGF-beta receptor signaling activates SMADs
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
TGFBR1 KD Mutants in Cancer
TGFBR1 LBD Mutants in Cancer
TGFBR2 Kinase Domain Mutants in Cancer

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