BDBM161470 US9108978, 4.01

SMILES: Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12

InChI Key: InChIKey=GCOZLSRXMOWRSO-ULQDDVLXSA-N

Data: 4 KI  1 IC50

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 161470   

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
Biotin ligase (Staphylococcus aureus)	BDBM161470 (US9108978, 4.01) Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12 |r| Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1	PDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	660	-8.76	4.00E+3	n/a	n/a	n/a	n/a	8.0	37
Monash University; Adelaide Research & Innovation Pty Ltd US Patent					Assay Description Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...				US Patent US9108978 (2015) BindingDB Entry DOI: 10.7270/Q2T43RVW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional ligase/repressor BirA (Staphylococcus aureus)	BDBM161470 (US9108978, 4.01) Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12 |r| Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus biotin protein ligase by LC/MS-SIM analysis				J Med Chem 61: 9395-9409 (2018) Article DOI: 10.1021/acs.jmedchem.8b00266 BindingDB Entry DOI: 10.7270/Q2765J0C
					More data for this Ligand-Target Pair
BirA Bifunctional Protein (Escherichia coli)	BDBM161470 (US9108978, 4.01) Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12 |r| Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	>3.00E+4	>-6.41	n/a	n/a	n/a	n/a	n/a	8.0	37
Monash University; Adelaide Research & Innovation Pty Ltd US Patent					Assay Description Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...				US Patent US9108978 (2015) BindingDB Entry DOI: 10.7270/Q2T43RVW
					More data for this Ligand-Target Pair
BirA Bifunctional Protein (Escherichia coli)	BDBM161470 (US9108978, 4.01) Show SMILES Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12 |r| Show InChI InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	>3.00E+4	>-6.41	n/a	n/a	n/a	n/a	n/a	8.0	37
Monash University; Adelaide Research & Innovation Pty Ltd US Patent					Assay Description Quantitation of BPL catalysed 3H-biotin incorporation into the biotin domain substrate was performed as previously described by Polyak et al, J. Biol...				US Patent US9108978 (2015) BindingDB Entry DOI: 10.7270/Q2T43RVW
					More data for this Ligand-Target Pair