UCSF

ZINC13681343

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 No

Popular Name: 1-(2,3-dichlorophenyl)-2-(dimethoxy-oxo-BLAHyl)ethane-1,2-dione 1-(2,3-dichlorophenyl)-2-(dimeth…

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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) 3.76 9.87 -12.73 0 7 0 76 503.382 4 ↓

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 282 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 282 0.27 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 282 0.27 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

Rings

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

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