Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'cynamon' and Initial = 'm'   

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
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255003 (CHEMBL519613 | N-((R)-3-((S)-2-(1H-benzo[d]imidazo...) Show SMILES ON(C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C=O |r| Show InChI InChI=1S/C19H24N4O3/c24-12-22(26)11-14(10-13-7-8-13)19(25)23-9-3-6-17(23)18-20-15-4-1-2-5-16(15)21-18/h1-2,4-5,12-14,17,26H,3,6-11H2,(H,20,21)/t14-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255000 (CHEMBL443904 | N-((R)-2-((S)-2-(1H-benzo[d]imidazo...) Show SMILES CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C19H26N4O3/c1-2-3-7-14(12-22(26)13-24)19(25)23-11-6-10-17(23)18-20-15-8-4-5-9-16(15)21-18/h4-5,8-9,13-14,17,26H,2-3,6-7,10-12H2,1H3,(H,20,21)/t14-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255030 (CHEMBL506649 | N-((R)-2-((S)-2-(benzo[d]oxazol-2-y...) Show SMILES CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r| Show InChI InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255032 (CHEMBL465740 | N-((R)-2-((S)-2-(benzo[d]oxazol-2-y...) Show SMILES CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r| Show InChI InChI=1S/C20H27N3O4/c1-2-3-4-8-15(13-22(26)14-24)20(25)23-12-7-10-17(23)19-21-16-9-5-6-11-18(16)27-19/h5-6,9,11,14-15,17,26H,2-4,7-8,10,12-13H2,1H3/t15-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255002 (CHEMBL482180 | N-((R)-2-((S)-2-(1H-benzo[d]imidazo...) Show SMILES CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C20H28N4O3/c1-2-3-4-8-15(13-23(27)14-25)20(26)24-12-7-11-18(24)19-21-16-9-5-6-10-17(16)22-19/h5-6,9-10,14-15,18,27H,2-4,7-8,11-13H2,1H3,(H,21,22)/t15-,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255065 ((S)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine...) Show SMILES CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C18H24N4O3/c1-2-3-7-12(17(23)21-25)18(24)22-11-6-10-15(22)16-19-13-8-4-5-9-14(13)20-16/h4-5,8-9,12,15,25H,2-3,6-7,10-11H2,1H3,(H,19,20)(H,21,23)/t12-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255033 (CHEMBL463859 | N-((R)-3-((S)-2-(benzo[d]oxazol-2-y...) Show SMILES ON(C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1)C=O |r| Show InChI InChI=1S/C19H23N3O4/c23-12-21(25)11-14(10-13-7-8-13)19(24)22-9-3-5-16(22)18-20-15-4-1-2-6-17(15)26-18/h1-2,4,6,12-14,16,25H,3,5,7-11H2/t14-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255001 (CHEMBL482179 | N-((R)-2-((S)-2-(1H-benzo[d]imidazo...) Show SMILES CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C18H24N4O3/c1-2-6-13(11-21(25)12-23)18(24)22-10-5-9-16(22)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13,16,25H,2,5-6,9-11H2,1H3,(H,19,20)/t13-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255031 (CHEMBL480220 | N-((R)-2-((S)-2-(benzo[d]oxazol-2-y...) Show SMILES CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r| Show InChI InChI=1S/C18H23N3O4/c1-2-6-13(11-20(24)12-22)18(23)21-10-5-8-15(21)17-19-14-7-3-4-9-16(14)25-17/h3-4,7,9,12-13,15,24H,2,5-6,8,10-11H2,1H3/t13-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255066 ((S)-2-((S)-2-(benzo[d]oxazol-2-yl)pyrrolidine-1-ca...) Show SMILES CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r| Show InChI InChI=1S/C18H23N3O4/c1-2-3-7-12(16(22)20-24)18(23)21-11-6-9-14(21)17-19-13-8-4-5-10-15(13)25-17/h4-5,8,10,12,14,24H,2-3,6-7,9,11H2,1H3,(H,20,22)/t12-,14+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255004 (CHEMBL481391 | N-((R)-3-((S)-2-(1H-benzo[d]imidazo...) Show SMILES ON(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C=O |r| Show InChI InChI=1S/C22H24N4O3/c27-15-25(29)14-17(13-16-7-2-1-3-8-16)22(28)26-12-6-11-20(26)21-23-18-9-4-5-10-19(18)24-21/h1-5,7-10,15,17,20,29H,6,11-14H2,(H,23,24)/t17-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50536185 (CHEMBL4588910 | US10870625, Compound 57) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccncc1 |r| Show InChI InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	144	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255034 (CHEMBL518077 | N-((R)-3-((S)-2-(benzo[d]oxazol-2-y...) Show SMILES ON(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1)C=O |r| Show InChI InChI=1S/C22H23N3O4/c26-15-24(28)14-17(13-16-7-2-1-3-8-16)22(27)25-12-6-10-19(25)21-23-18-9-4-5-11-20(18)29-21/h1-5,7-9,11,15,17,19,28H,6,10,12-14H2/t17-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	161	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255063 ((R)-3-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine...) Show SMILES CCCC[C@H](CC(O)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C19H25N3O3/c1-2-3-7-13(12-17(23)24)19(25)22-11-6-10-16(22)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,20,21)(H,23,24)/t13-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	202	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM476664 (US10870625, Compound 54) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)-c1cncn1C Show InChI InChI=1S/C21H22N6O2/c1-4-16-14(20(22)26-21(23)25-16)6-5-12(2)13-7-15(17-9-24-10-27(17)3)19-18(8-13)28-11-29-19/h7-10,12H,4,11H2,1-3H3,(H4,22,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	323	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM476672 (US10870625, Compound 59) Show SMILES CCc1nc(N)nc(N)c1C#CCc1ccc(OC)c(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-19-17(21(24)27-23(25)26-19)6-4-5-14-7-12-20(30-2)18(13-14)15-8-10-16(11-9-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	688	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Peptide deformylase (Mycobacterium tuberculosis)	BDBM50255064 ((R)-3-((S)-2-(benzo[d]oxazol-2-yl)pyrrolidine-1-ca...) Show SMILES CCCC[C@H](CC(O)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r| Show InChI InChI=1S/C19H24N2O4/c1-2-3-7-13(12-17(22)23)19(24)21-11-6-9-15(21)18-20-14-8-4-5-10-16(14)25-18/h4-5,8,10,13,15H,2-3,6-7,9,11-12H2,1H3,(H,22,23)/t13-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	803	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Tropical Diseases Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay				Bioorg Med Chem Lett 18: 6568-72 (2008) Article DOI: 10.1016/j.bmcl.2008.10.040 BindingDB Entry DOI: 10.7270/Q2VX0GCD
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50190621 (CHEMBL3827532 | US10870625, Compound 15) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM476671 (US10870625, Compound 58) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM476668 (US10870625, Compound 56) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cncn1C Show InChI InChI=1S/C20H22N6O/c1-4-16-15(19(21)25-20(22)24-16)7-5-6-14-10-13(8-9-18(14)27-3)17-11-23-12-26(17)2/h8-12H,4,6H2,1-3H3,(H4,21,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50190619 (CHEMBL3827086 | US10870625, Compound 14) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)10-6-7-15-13-14(11-12-20(15)30-2)16-8-4-5-9-17(16)22(28)29/h4-5,8-9,11-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM476663 (US10870625, Compound 29) Show SMILES CCc1nc(N)nc(N)c1C#CC(SC)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H24N4O3S/c1-4-19-17(22(25)28-24(26)27-19)10-12-21(32-3)18-13-16(9-11-20(18)31-2)14-5-7-15(8-6-14)23(29)30/h5-9,11,13,21H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
DNA gyrase subunit A (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50330327 ((R)-7-(3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-9-cy...) Show SMILES COc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O |r| Show InChI InChI=1S/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Achillion Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A				Antimicrob Agents Chemother 54: 3478-80 (2010) Article DOI: 10.1128/AAC.00287-10 BindingDB Entry DOI: 10.7270/Q2959HS2
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50536190 (CHEMBL4483336 | US10870625, Compound 55) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2OCOc2c(c1)-c1ccncc1 |r| Show InChI InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)15-10-17(14-6-8-25-9-7-14)20-19(11-15)28-12-29-20/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair
DNA gyrase subunit A (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50131428 (1-Cyclopropyl-6-fluoro-8-methoxy-7-(1S,7aS)-octahy...) Show SMILES COc1c(N2CC3CCCNC3C2)c(F)cc2C(=O)C(CN(C3CC3)c12)C(O)=O Show InChI InChI=1S/C21H26FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,11-12,14,16,23H,2-6,8-10H2,1H3,(H,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Achillion Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A				Antimicrob Agents Chemother 54: 3478-80 (2010) Article DOI: 10.1128/AAC.00287-10 BindingDB Entry DOI: 10.7270/Q2959HS2
					More data for this Ligand-Target Pair
DNA gyrase subunit A (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50117914 (1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...) Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Achillion Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A				Antimicrob Agents Chemother 54: 3478-80 (2010) Article DOI: 10.1128/AAC.00287-10 BindingDB Entry DOI: 10.7270/Q2959HS2
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit A (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50131445 ((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...) Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Achillion Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A				Antimicrob Agents Chemother 54: 3478-80 (2010) Article DOI: 10.1128/AAC.00287-10 BindingDB Entry DOI: 10.7270/Q2959HS2
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB US Patent	n/a	n/a	9.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF CONNECTICUT US Patent					Assay Description Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The r...				US Patent US10870625 (2020) BindingDB Entry DOI: 10.7270/Q27W6G9V
					More data for this Ligand-Target Pair				3D Structure (crystal)