Compounds in cluster

9 similar compounds to monomer 50388928

Wt: 244.3 BDBM12 Purchase	Wt: 230.3 BDBM50388927	Wt: 215.3 BDBM50388929	Wt: 229.3 BDBM50388930	Wt: 214.3 BDBM50388931
Wt: 228.3 BDBM50388932	Wt: 224.3 BDBM50388933	Wt: 238.3 BDBM50388934	Wt: 252.3 BDBM50388935

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 12,50388927,50388929,50388930,50388931,50388932,50388933,50388934,50388935
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Biotin--protein ligase (Homo sapiens)	BDBM50388931 (CHEMBL2063402) Show SMILES CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388933 (CHEMBL2063403) Show SMILES O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388934 (CHEMBL2063404) Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCC#C)[C@H]2N1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388927 (CHEMBL2063398) Show SMILES OCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.85E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388932 (CHEMBL2062535) Show SMILES CCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388935 (CHEMBL2063405) Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCCC#C)[C@H]2N1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388929 (CHEMBL2063400) Show SMILES NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens)	BDBM50388930 (CHEMBL2063401) Show SMILES NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting				ACS Med Chem Lett 3: 509-514 (2012)
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank 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...				Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM12 (5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank 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...				Citation and Details
					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 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1	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)
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 21 hits for monomerid = 12,50388927,50388929,50388930,50388931,50388932,50388933,50388934,50388935
Cell (A)	Syringe (B)	Cell Links	Syringe 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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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
TBA		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	Biochemistry 37: 7657-63 (1998)
BirA Bifunctional Protein (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	-9.82	9.39	-19.4	7.37	7.5	20
University of Maryland College Park		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	-9.87	9.28	-19.2	7.38	7.5	20
University of Maryland		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	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		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	J Am Chem Soc 117: 10622-10628 (1995)