BDBM12 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid::Biotin::cid_171548::cid_253

SMILES [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2

InChI Key InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N

Data  2 IC50  1 Kd  21 ITC

PDB links: 123 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 12   

TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
Show SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Affinity DataIC50: 529nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...More data for this Ligand-Target Pair
TargetStreptavidin(Streptomyces avidinii)
Janssen Research and Development LLC

Curated by ChEMBL
LigandPNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
Show SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Affinity DataKd:  1nMAssay Description:Binding affinity to Streptomyces avidinii streptavidin by NMR analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
Show SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Affinity DataIC50: 3.73nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 21 hits for monomerid = 12   

CellStreptavidin(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -29.4kcal/mole
pH: 7.0 T: 37.00°C 
CellStreptavidin (Y43F)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -28.2kcal/mole
pH: 7.0 T: 37.00°C 
CellStreptavadin(Y43A)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -21.6kcal/mole
pH: 7.0 T: 37.00°C 
CellStreptavadin(S27A)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -24.5kcal/mole
pH: 7.0 T: 37.00°C 
CellStreptavadin(N23E)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -25.7kcal/mole
pH: 7.0 T: 37.00°C 
CellStreptavadin(N23A)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -21.5kcal/mole
pH: 7.0 T: 37.00°C 
CellStreptavidin(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -24.9kcal/mole
pH: 7.0 T: 25.00°C 
CellStreptavidin (Y43F)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -27.5kcal/mole
pH: 7.0 T: 25.00°C 
CellStreptavadin(Y43A)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -16.0kcal/mole
pH: 7.0 T: 25.00°C 
CellStreptavadin(S27A)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -23.3kcal/mole
pH: 7.0 T: 25.00°C 
CellStreptavadin(N23E)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -24.0kcal/mole
pH: 7.0 T: 25.00°C 
CellStreptavadin(N23A)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -18.0kcal/mole
pH: 7.0 T: 25.00°C 
CellBirA Bifunctional Protein(Escherichia coli)
University of Maryland College Park

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔG°: -9.82kcal/mole −TΔS°: 9.39kcal/mole ΔH°: -19.4kcal/mole logk: 2.33E+7
pH: 7.5 T: 20.00°C 
CellBirA Bifunctional Protein Mutant (W223A)(Escherichia coli)
University of Maryland College Park

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔG°: -9.78kcal/mole −TΔS°: 9.78kcal/mole ΔH°: -19.6kcal/mole logk: 2.13E+7
pH: 7.5 T: 20.00°C 
CellBirA Bifunctional Protein Mutant (V214A)(Escherichia coli)
University of Maryland College Park

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔG°: -9.88kcal/mole −TΔS°: 9.59kcal/mole ΔH°: -19.5kcal/mole logk: 2.63E+7
pH: 7.5 T: 20.00°C 
CellBirA Bifunctional Protein(Escherichia coli)
University of Maryland College Park

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔG°: -9.87kcal/mole −TΔS°: 9.28kcal/mole ΔH°: -19.2kcal/mole logk: 2.38E+7
pH: 7.5 T: 20.00°C 
CellBirA Bifunctional Protein Mutant (V219A)(Escherichia coli)
University of Maryland College Park

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔG°: -9.98kcal/mole −TΔS°: 9.28kcal/mole ΔH°: -19.4kcal/mole logk: 2.63E+7
pH: 7.5 T: 20.00°C 
CellStreptavidin(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -24.5kcal/mole
T: 25.00°C 
CellStreptavadin(W79F)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -26.0kcal/mole
T: 25.30°C 
CellStreptavadin(W108F)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -23.5kcal/mole
T: 25.20°C 
CellStreptavadin(W120F)(Streptomyces avidinii)
University of Washington

SyringePNGBDBM12(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
ITC DataΔH°: -19.4kcal/mole
T: 25.00°C