UCSF

ZINC11325690

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2007 33 No

Popular Name: (2S)-1,3-Diphenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (2S)-1,3-Diphenylpropyl 1-(3,3-d…

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CAS Number: 200417-73-8

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) 5.53 3.47 -8.6 0 5 0 64 449.591 10 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5843960 IBM Patent Data

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 17 0.33 Binding ≤ 10μM
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 10 0.34 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 10 0.34 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% )