BDBM50039492 CHEMBL1231498

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O

InChI Key: InChIKey=KBOGUFFJCBPJEH-SQGSUPJISA-N

Data: 3 KI  1 IC50  1 Kd

PDB links: 4 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 5 hits for monomerid = 50039492   

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
BirA Bifunctional Protein (Escherichia coli)	BDBM50039492 (CHEMBL1231498) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Adelaide Curated by ChEMBL					Assay Description Inhibition of Escherichia coli recombinant BPL using 3H-biotin as substrate after 10 mins by liquid scintillation counting analysis				ACS Med Chem Lett 6: 216-20 (2015) Article DOI: 10.1021/ml500475n BindingDB Entry DOI: 10.7270/Q2VT1TTQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin--protein ligase (Homo sapiens (Human))	BDBM50039492 (CHEMBL1231498) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Adelaide Curated by ChEMBL					Assay Description Inhibition of human recombinant BPL using 3H-biotin as substrate after 10 mins by liquid scintillation counting analysis				ACS Med Chem Lett 6: 216-20 (2015) Article DOI: 10.1021/ml500475n BindingDB Entry DOI: 10.7270/Q2VT1TTQ
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50039492 (CHEMBL1231498) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.54E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska-Lincoln Curated by ChEMBL					Assay Description Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control				Bioorg Med Chem Lett 24: 5568-71 (2014) Article DOI: 10.1016/j.bmcl.2014.11.010 BindingDB Entry DOI: 10.7270/Q2W097KM
					More data for this Ligand-Target Pair
BirA Bifunctional Protein (Escherichia coli)	BDBM50039492 (CHEMBL1231498) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a
University of Nebraska-Lincoln Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli biotin protein ligase				Bioorg Med Chem Lett 24: 5568-71 (2014) Article DOI: 10.1016/j.bmcl.2014.11.010 BindingDB Entry DOI: 10.7270/Q2W097KM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin--protein ligase (Homo sapiens (Human))	BDBM50039492 (CHEMBL1231498) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska-Lincoln Curated by ChEMBL					Assay Description Inhibition of human recombinant HLCS using P67 as substrate after 2 hrs relative to vehicle-treated control				Bioorg Med Chem Lett 24: 5568-71 (2014) Article DOI: 10.1016/j.bmcl.2014.11.010 BindingDB Entry DOI: 10.7270/Q2W097KM
					More data for this Ligand-Target Pair