UCSF

ZINC13446265

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 27 No

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

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CAS Number: 152754-34-2

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) 4.64 12.98 -7.68 0 5 0 64 379.541 9 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0777478A1; US5798355; US5843960; WO1999014998A2; WO1999062483A1; WO2000009109A2; WO2000016603A2 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 170 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 170 0.35 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 170 0.35 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% )

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