Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50008315   

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
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517951 (CHEMBL4453252) Show SMILES Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccn3cnnc3c2)n1 Show InChI InChI=1S/C17H13N7O2S/c1-10-2-5-18-17(20-10)22-15(26)12-4-7-27-16(12)21-14(25)11-3-6-24-9-19-23-13(24)8-11/h2-9H,1H3,(H,21,25)(H,18,20,22,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrat...				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517954 (CHEMBL1976041) Show SMILES COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1 Show InChI InChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517946 (CHEMBL4591732) Show SMILES OC(=O)c1nc2ccc(cc2nc1NCc1ccc(Cl)cc1)C(F)(F)F Show InChI InChI=1S/C17H11ClF3N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517942 (CHEMBL4475286) Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccn2cnnc2c1 Show InChI InChI=1S/C15H13N5O4S/c1-2-24-15(23)18-13(22)10-4-6-25-14(10)17-12(21)9-3-5-20-8-16-19-11(20)7-9/h3-8H,2H2,1H3,(H,17,21)(H,18,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrat...				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517955 (CHEMBL4569953) Show SMILES OC(=O)c1nc2ccc(cc2nc1NCc1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517957 (CHEMBL4437244) Show SMILES Cc1c(CCC(=O)N2CCCC2)c(=O)n2c3ccccc3[nH]c2c1C#N Show InChI InChI=1S/C20H20N4O2/c1-13-14(8-9-18(25)23-10-4-5-11-23)20(26)24-17-7-3-2-6-16(17)22-19(24)15(13)12-21/h2-3,6-7,22H,4-5,8-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1 using FPR as substrate preincubated for 6.5 hrs followed by substrate addition by resazurin dye-...				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517945 (CHEMBL1973996) Show SMILES OC(=O)c1nc2ccc(cc2nc1NCc1ccc(F)cc1)C(F)(F)F Show InChI InChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517953 (CHEMBL4444439) Show SMILES COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1F Show InChI InChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517943 (CHEMBL4453294) Show SMILES CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1 Show InChI InChI=1S/C19H16F3N3O3/c1-2-28-13-6-3-11(4-7-13)10-23-17-16(18(26)27)24-14-8-5-12(19(20,21)22)9-15(14)25-17/h3-9H,2,10H2,1H3,(H,23,25)(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50517949 (CHEMBL4447540) Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1 Show InChI InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 30 mins by in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517949 (CHEMBL4447540) Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1 Show InChI InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrat...				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517944 (CHEMBL4576609) Show SMILES OC(=O)c1nc2ccc(cc2nc1NCc1ccc(cc1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517952 (CHEMBL4451554) Show SMILES Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2nc3cnccc3s2)n1 Show InChI InChI=1S/C17H12N6O2S2/c1-9-2-6-19-17(20-9)23-13(24)10-4-7-26-15(10)22-14(25)16-21-11-8-18-5-3-12(11)27-16/h2-8H,1H3,(H,22,25)(H,19,20,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrat...				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50517942 (CHEMBL4475286) Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccn2cnnc2c1 Show InChI InChI=1S/C15H13N5O4S/c1-2-24-15(23)18-13(22)10-4-6-25-14(10)17-12(21)9-3-5-20-8-16-19-11(20)7-9/h3-8H,2H2,1H3,(H,17,21)(H,18,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.83E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 30 mins by in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517947 (CHEMBL4587211) Show SMILES C[C@H]1COC2(CCN(CC2)c2nc(=O)c3cc(cc(-n4cccc4)c3s2)C(F)(F)F)O1 |r| Show InChI InChI=1S/C21H20F3N3O3S/c1-13-12-29-20(30-13)4-8-27(9-5-20)19-25-18(28)15-10-14(21(22,23)24)11-16(17(15)31-19)26-6-2-3-7-26/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387G mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517941 (CHEMBL4537934) Show SMILES CCCCN1CCN(CC1)c1nc(=O)c2cc(cc(-n3cccc3)c2s1)C(F)(F)F Show InChI InChI=1S/C21H23F3N4OS/c1-2-3-6-26-9-11-28(12-10-26)20-25-19(29)16-13-15(21(22,23)24)14-17(18(16)30-20)27-7-4-5-8-27/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517956 (CHEMBL4458178) Show SMILES C[C@H]1COC2(CCN(CC2)c2nc(=O)c3cc(cc(-n4c(C)ccc4C)c3s2)C(F)(F)F)O1 |r,wU:1.0,(71.84,-1.26,;71.44,-2.75,;72.41,-3.95,;71.57,-5.24,;70.08,-4.84,;70.07,-6.38,;68.73,-7.14,;67.41,-6.36,;67.4,-4.83,;68.75,-4.07,;66.07,-7.13,;66.07,-8.68,;64.73,-9.44,;64.72,-10.98,;63.4,-8.67,;62.07,-9.45,;60.73,-8.68,;60.73,-7.13,;62.06,-6.36,;62.06,-4.82,;60.8,-3.92,;59.34,-4.4,;61.27,-2.45,;62.81,-2.45,;63.29,-3.91,;64.76,-4.38,;63.4,-7.13,;64.73,-6.35,;59.4,-9.45,;58.06,-8.67,;59.4,-10.99,;58.05,-10.2,;70,-3.3,)| Show InChI InChI=1S/C23H24F3N3O3S/c1-13-4-5-14(2)29(13)18-11-16(23(24,25)26)10-17-19(18)33-21(27-20(17)30)28-8-6-22(7-9-28)31-12-15(3)32-22/h4-5,10-11,15H,6-9,12H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517948 (CHEMBL4460207) Show SMILES FC(F)(F)c1cc(-n2cccc2)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1 Show InChI InChI=1S/C24H27F3N4OS/c25-24(26,27)18-14-19-21(20(15-18)30-8-4-5-9-30)33-23(28-22(19)32)31-12-10-29(11-13-31)16-17-6-2-1-3-7-17/h4-5,8-9,14-15,17H,1-3,6-7,10-13,16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517947 (CHEMBL4587211) Show SMILES C[C@H]1COC2(CCN(CC2)c2nc(=O)c3cc(cc(-n4cccc4)c3s2)C(F)(F)F)O1 |r| Show InChI InChI=1S/C21H20F3N3O3S/c1-13-12-29-20(30-13)4-8-27(9-5-20)19-25-18(28)15-10-14(21(22,23)24)11-16(17(15)31-19)26-6-2-3-7-26/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517948 (CHEMBL4460207) Show SMILES FC(F)(F)c1cc(-n2cccc2)c2sc(nc(=O)c2c1)N1CCN(CC2CCCCC2)CC1 Show InChI InChI=1S/C24H27F3N4OS/c25-24(26,27)18-14-19-21(20(15-18)30-8-4-5-9-30)33-23(28-22(19)32)31-12-10-29(11-13-31)16-17-6-2-1-3-7-17/h4-5,8-9,14-15,17H,1-3,6-7,10-13,16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387G mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517941 (CHEMBL4537934) Show SMILES CCCCN1CCN(CC1)c1nc(=O)c2cc(cc(-n3cccc3)c2s1)C(F)(F)F Show InChI InChI=1S/C21H23F3N4OS/c1-2-3-6-26-9-11-28(12-10-26)20-25-19(29)16-13-15(21(22,23)24)14-17(18(16)30-20)27-7-4-5-8-27/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387G mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517956 (CHEMBL4458178) Show SMILES C[C@H]1COC2(CCN(CC2)c2nc(=O)c3cc(cc(-n4c(C)ccc4C)c3s2)C(F)(F)F)O1 |r,wU:1.0,(71.84,-1.26,;71.44,-2.75,;72.41,-3.95,;71.57,-5.24,;70.08,-4.84,;70.07,-6.38,;68.73,-7.14,;67.41,-6.36,;67.4,-4.83,;68.75,-4.07,;66.07,-7.13,;66.07,-8.68,;64.73,-9.44,;64.72,-10.98,;63.4,-8.67,;62.07,-9.45,;60.73,-8.68,;60.73,-7.13,;62.06,-6.36,;62.06,-4.82,;60.8,-3.92,;59.34,-4.4,;61.27,-2.45,;62.81,-2.45,;63.29,-3.91,;64.76,-4.38,;63.4,-7.13,;64.73,-6.35,;59.4,-9.45,;58.06,-8.67,;59.4,-10.99,;58.05,-10.2,;70,-3.3,)| Show InChI InChI=1S/C23H24F3N3O3S/c1-13-4-5-14(2)29(13)18-11-16(23(24,25)26)10-17-19(18)33-21(27-20(17)30)28-8-6-22(7-9-28)31-12-15(3)32-22/h4-5,10-11,15H,6-9,12H2,1-3H3/t15-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis DprE1 C387G mutant using FPR as substrate by Amplex Red dye-based fluorescence assay				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50022077 (CHEMBL3109797) Show SMILES CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1 Show InChI InChI=1S/C27H27ClFN5O/c1-2-24-26(34-12-11-20(28)17-25(34)31-24)27(35)30-18-19-3-7-22(8-4-19)32-13-15-33(16-14-32)23-9-5-21(29)6-10-23/h3-12,17H,2,13-16,18H2,1H3,(H,30,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv DprE1				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50517950 (CHEMBL4574762) Show SMILES O=C(Nc1ncccn1)c1ccsc1NC(=O)c1nc2cnccc2s1 Show InChI InChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrat...				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50517951 (CHEMBL4453252) Show SMILES Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccn3cnnc3c2)n1 Show InChI InChI=1S/C17H13N7O2S/c1-10-2-5-18-17(20-10)22-15(26)12-4-7-27-16(12)21-14(25)11-3-6-24-9-19-23-13(24)8-11/h2-9H,1H3,(H,21,25)(H,18,20,22,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Maharaja Sayajirao University of Baroda Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 30 mins by in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 8563-8593 (2018) Article DOI: 10.1021/acs.jmedchem.8b00281 BindingDB Entry DOI: 10.7270/Q2PR80CC
					More data for this Ligand-Target Pair