Marvin 2D Structure

Wt: 230.3 BDBM50388927Purchase	Wt: 244.3 BDBM50388928	Wt: 215.3 BDBM50388929Purchase	Wt: 229.3 BDBM50388930	Wt: 214.3 BDBM50388931
Wt: 228.3 BDBM50388932	Wt: 224.3 BDBM50388933	Wt: 238.3 BDBM50388934Purchase	Wt: 252.3 BDBM50388935	Wt: 386.5 BDBM50201190
Wt: 385.5 BDBM50201193	Wt: 386.5 BDBM50201203	Wt: 386.5 BDBM50201210	Wt: 385.5 BDBM50201188	Wt: 387.4 BDBM50201192

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388931 (CHEMBL2063402) Show SMILES CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |r| Show InChI InChI=1S/C10H18N2OS/c1-2-3-4-5-8-9-7(6-14-8)11-10(13)12-9/h7-9H,2-6H2,1H3,(H2,11,12,13)/t7-,8-,9-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388933 (CHEMBL2063403) Show SMILES O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1 |r| Show InChI InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388934 (CHEMBL2063404) Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCC#C)[C@H]2N1 |r| Show InChI InChI=1S/C12H18N2OS/c1-2-3-4-5-6-7-10-11-9(8-16-10)13-12(15)14-11/h1,9-11H,3-8H2,(H2,13,14,15)/t9-,10-,11-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388927 (CHEMBL2063398) Show SMILES OCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |r| Show InChI InChI=1S/C10H18N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h7-9,13H,1-6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388932 (CHEMBL2062535) Show SMILES CCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |r| Show InChI InChI=1S/C11H20N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h8-10H,2-7H2,1H3,(H2,12,13,14)/t8-,9-,10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388935 (CHEMBL2063405) Show SMILES O=C1N[C@H]2CS[C@@H](CCCCCCC#C)[C@H]2N1 |r| Show InChI InChI=1S/C13H20N2OS/c1-2-3-4-5-6-7-8-11-12-10(9-17-11)14-13(16)15-12/h1,10-12H,3-9H2,(H2,14,15,16)/t10-,11-,12-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50201190 (CHEMBL3942705) Show SMILES [H][C@]12CS[C@@H](CCCCCc3cn(Cc4ccccc4N)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C19H26N6OS/c20-15-8-5-4-6-13(15)10-25-11-14(23-24-25)7-2-1-3-9-17-18-16(12-27-17)21-19(26)22-18/h4-6,8,11,16-18H,1-3,7,9-10,12,20H2,(H2,21,22,26)/t16-,17-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.60E+4	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 biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...				ACS Med Chem Lett 7: 1068-1072 (2016) Article DOI: 10.1021/acsmedchemlett.6b00248 BindingDB Entry DOI: 10.7270/Q2QV3PGF
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50201210 (CHEMBL3933745) Show SMILES [H][C@]12CS[C@@H](CCCCCc3cn(Cc4ccc(N)cc4)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C19H26N6OS/c20-14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-27-17)21-19(26)22-18/h6-9,11,16-18H,1-5,10,12,20H2,(H2,21,22,26)/t16-,17-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.60E+4	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 biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...				ACS Med Chem Lett 7: 1068-1072 (2016) Article DOI: 10.1021/acsmedchemlett.6b00248 BindingDB Entry DOI: 10.7270/Q2QV3PGF
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50201203 (CHEMBL3905724) Show SMILES [H][C@]12CS[C@@H](CCCCCc3cn(Cc4cccc(N)c4)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C19H26N6OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12,20H2,(H2,21,22,26)/t16-,17-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.60E+4	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 biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...				ACS Med Chem Lett 7: 1068-1072 (2016) Article DOI: 10.1021/acsmedchemlett.6b00248 BindingDB Entry DOI: 10.7270/Q2QV3PGF
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50201193 (CHEMBL3974372) Show SMILES [H][C@]12CS[C@@H](CCCCCc3cn(Cc4cccc(C)c4)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C20H27N5OS/c1-14-6-5-7-15(10-14)11-25-12-16(23-24-25)8-3-2-4-9-18-19-17(13-27-18)21-20(26)22-19/h5-7,10,12,17-19H,2-4,8-9,11,13H2,1H3,(H2,21,22,26)/t17-,18-,19-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.60E+4	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 biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...				ACS Med Chem Lett 7: 1068-1072 (2016) Article DOI: 10.1021/acsmedchemlett.6b00248 BindingDB Entry DOI: 10.7270/Q2QV3PGF
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50201188 (CHEMBL3891635) Show SMILES [H][C@]12CS[C@@H](CCCCCc3cn(Cc4ccc(C)cc4)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C20H27N5OS/c1-14-7-9-15(10-8-14)11-25-12-16(23-24-25)5-3-2-4-6-18-19-17(13-27-18)21-20(26)22-19/h7-10,12,17-19H,2-6,11,13H2,1H3,(H2,21,22,26)/t17-,18-,19-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.60E+4	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 biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...				ACS Med Chem Lett 7: 1068-1072 (2016) Article DOI: 10.1021/acsmedchemlett.6b00248 BindingDB Entry DOI: 10.7270/Q2QV3PGF
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50201192 (CHEMBL3932681) Show SMILES [H][C@]12CS[C@@H](CCCCCc3cn(Cc4cccc(O)c4)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C19H25N5O2S/c25-15-7-4-5-13(9-15)10-24-11-14(22-23-24)6-2-1-3-8-17-18-16(12-27-17)20-19(26)21-18/h4-5,7,9,11,16-18,25H,1-3,6,8,10,12H2,(H2,20,21,26)/t16-,17-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.60E+4	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 biotin protein ligase assessed as reduction in 3H-biotin incorporation into pyruvate carboxylase biotin domain after 10 mins by l...				ACS Med Chem Lett 7: 1068-1072 (2016) Article DOI: 10.1021/acsmedchemlett.6b00248 BindingDB Entry DOI: 10.7270/Q2QV3PGF
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388929 (CHEMBL2063400) Show SMILES NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |r| Show InChI InChI=1S/C9H17N3OS/c10-4-2-1-3-7-8-6(5-14-7)11-9(13)12-8/h6-8H,1-5,10H2,(H2,11,12,13)/t6-,7-,8-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388928 (CHEMBL2063399) Show SMILES OCCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |r| Show InChI InChI=1S/C11H20N2O2S/c14-6-4-2-1-3-5-9-10-8(7-16-9)12-11(15)13-10/h8-10,14H,1-7H2,(H2,12,13,15)/t8-,9-,10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair
Biotin--protein ligase (Homo sapiens (Human))	BDBM50388930 (CHEMBL2063401) Show SMILES NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |r| Show InChI InChI=1S/C10H19N3OS/c11-5-3-1-2-4-8-9-7(6-15-8)12-10(14)13-9/h7-9H,1-6,11H2,(H2,12,13,14)/t7-,8-,9-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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) Article DOI: 10.1021/ml300106p BindingDB Entry DOI: 10.7270/Q2DZ09CN
					More data for this Ligand-Target Pair