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

InChI Key: InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N

PDB links: 122 PDB IDs match this monomer. 9 PDB IDs contain this monomer as substructures. 9 PDB IDs contain inhibitors having a similarity of 90% to 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)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...) Show SMILES [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	529	n/a	n/a	n/a	n/a	n/a	n/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...				PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2RB736G
					More data for this Ligand-Target Pair
Streptavidin (Streptomyces avidinii)	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...) Show SMILES [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 |r| 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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	0	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm500325k BindingDB Entry DOI: 10.7270/Q2JW8GH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...) Show SMILES [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	>3.73	n/a	n/a	n/a	n/a	n/a	n/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...				PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2RB736G
					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 K	pH	Temp °C
Streptavidin (Streptomyces avidinii)	BDBM12 (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/a	n/a	-29.4	n/a	7	37
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavidin (Y43F) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-28.2	n/a	7	37
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(Y43A) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-21.6	n/a	7	37
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(S27A) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-24.5	n/a	7	37
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(N23E) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-25.7	n/a	7	37
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(N23A) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-21.5	n/a	7	37
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavidin (Streptomyces avidinii)	BDBM12 (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/a	n/a	-24.9	n/a	7	25
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavidin (Y43F) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-27.5	n/a	7	25
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(Y43A) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-16.0	n/a	7	25
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(S27A) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-23.3	n/a	7	25
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(N23E) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-24.0	n/a	7	25
University of Washington					Biochemistry 37: 7657-63 (1998)
Streptavadin(N23A) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-18.0	n/a	7	25
University of Washington					Biochemistry 37: 7657-63 (1998)
BirA Bifunctional Protein (Escherichia coli)	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)	DrugBank GoogleScholar KEGG PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-9.82	9.39	-19.4	7.37	7.5	20
University of Maryland College Park					J Mol Biol 373: 96-111 (2007)
BirA Bifunctional Protein Mutant (W223A) (Escherichia coli)	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-9.78	9.78	-19.6	7.33	7.5	20
University of Maryland College Park					J Mol Biol 373: 96-111 (2007)
BirA Bifunctional Protein Mutant (V214A) (Escherichia coli)	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-9.88	9.59	-19.5	7.42	7.5	20
University of Maryland College Park					J Mol Biol 373: 96-111 (2007)
BirA Bifunctional Protein (Escherichia coli)	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)	DrugBank GoogleScholar KEGG PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-9.87	9.28	-19.2	7.38	7.5	20
University of Maryland					Biochemistry 44: 3112-21 (2005)
BirA Bifunctional Protein Mutant (V219A) (Escherichia coli)	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-9.98	9.28	-19.4	7.42	7.5	20
University of Maryland College Park					J Mol Biol 373: 96-111 (2007)
Streptavidin (Streptomyces avidinii)	BDBM12 (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/a	n/a	-24.5	n/a	n/a	25
University of Washington					J Am Chem Soc 117: 10622-10628 (1995)
Streptavadin(W79F) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-26.0	n/a	n/a	25.3
University of Washington					J Am Chem Soc 117: 10622-10628 (1995)
Streptavadin(W108F) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-23.5	n/a	n/a	25.2
University of Washington					J Am Chem Soc 117: 10622-10628 (1995)
Streptavadin(W120F) (Streptomyces avidinii)	BDBM12 (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/a	n/a	-19.4	n/a	n/a	25
University of Washington					J Am Chem Soc 117: 10622-10628 (1995)