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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: 95 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 12   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM12
PNG
(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
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MMDB

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UniProtKB/SwissProt

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KEGG
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PC sid
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UniChem

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PCBioAssay
n/an/a 529n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


Citation and Details
More data for this
Ligand-Target Pair
Streptavidin


(Streptomyces avidinii)
BDBM12
PNG
(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
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PDB
Article
PubMed
n/an/an/a 1n/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to Streptomyces avidinii streptavidin by NMR analysis


J Med Chem 57: 7819-37 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM12
PNG
(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
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PCBioAssay
n/an/a>3.73n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


Citation and Details
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 21 hits for monomerid = 12
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Streptavidin

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-29.4n/a737



TBA





Biochemistry 37: 7657-63 (1998)

Streptavidin (Y43F)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-28.2n/a737



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(Y43A)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-21.6n/a737



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(S27A)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-24.5n/a737



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(N23E)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-25.7n/a737



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(N23A)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-21.5n/a737



TBA





Biochemistry 37: 7657-63 (1998)

Streptavidin

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-24.9n/a725



TBA





Biochemistry 37: 7657-63 (1998)

Streptavidin (Y43F)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-27.5n/a725



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(Y43A)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-16.0n/a725



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(S27A)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-23.3n/a725



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(N23E)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-24.0n/a725



TBA





Biochemistry 37: 7657-63 (1998)

Streptavadin(N23A)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-18.0n/a725



TBA





Biochemistry 37: 7657-63 (1998)

BirA Bifunctional Protein

(Escherichia coli)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.829.39-19.47.377.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (W223A)

(Escherichia coli)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.789.78-19.67.337.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein Mutant (V214A)

(Escherichia coli)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.889.59-19.57.427.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

BirA Bifunctional Protein

(Escherichia coli)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.879.28-19.27.387.520



University of Maryland





Biochemistry 44: 3112-21 (2005)

BirA Bifunctional Protein Mutant (V219A)

(Escherichia coli)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.989.28-19.47.427.520



University of Maryland College Park





J Mol Biol 373: 96-111 (2007)

Streptavidin

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-24.5n/an/a25


TBA



Details of this binding reaction

Streptavadin(W79F)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-26.0n/an/a25.3


TBA



Details of this binding reaction

Streptavadin(W108F)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-23.5n/an/a25.2


TBA



Details of this binding reaction

Streptavadin(W120F)

(Streptomyces avidinii)
BDBM12
JPEG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
n/an/a-19.4n/an/a25


TBA



Details of this binding reaction