Compile Data Set for Download or QSAR

Found 3936 hits with Last Name = 'lombardo' 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
Dihydrofolate reductase (Escherichia coli)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	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 MMDB PDB Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate by fluorescence spectrophotometric ana...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	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)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM210930 (UCP1173) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| 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)/t14-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	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)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210930 (UCP1173) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| 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)/t14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210931 (UCP1175) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM210929 (UCP1172) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| 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)/t14-/m1/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50190622 (CHEMBL3827326) Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	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)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210929 (UCP1172) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| 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)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM210928 (UCP1164) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM210931 (UCP1175) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50190622 (CHEMBL3827326) Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50190620 (CHEMBL3828724) Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50190620 (CHEMBL3828724) Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210928 (UCP1164) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM210931 (UCP1175) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)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 PDB UniChem	Article PubMed	159	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
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	Article PubMed	201	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM210930 (UCP1173) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| 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)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	234	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50190620 (CHEMBL3828724) Show SMILES OC(=O)C(F)(F)F.CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C23H22N4O3.C2HF3O2/c1-3-19-18(21(24)27-23(25)26-19)9-5-7-16-12-15(10-11-20(16)30-2)14-6-4-8-17(13-14)22(28)29;3-2(4,5)1(6)7/h4,6,8,10-13H,3,7H2,1-2H3,(H,28,29)(H4,24,25,26,27);(H,6,7)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	346	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50190622 (CHEMBL3827326) Show SMILES CC(O)=O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	377	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM210929 (UCP1172) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| 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)/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	389	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM210928 (UCP1164) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	451	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					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	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					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 Article PubMed	4.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by su...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262675 (7-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...) Show SMILES NC(=O)c1cc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2[nH]1 Show InChI InChI=1S/C17H12F3N7O3S/c18-17(19,20)10-5-4-8(12(14(10)31(22,29)30)16-24-26-27-25-16)9-3-1-2-7-6-11(15(21)28)23-13(7)9/h1-6,23H,(H2,21,28)(H2,22,29,30)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0250	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase (Mus musculus)	BDBM50364407 (CHEMBL1950444) Show SMILES C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(cc1)-c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 |r| Show InChI InChI=1S/C29H31Cl2N5O2/c1-16(18-10-12-20(13-11-18)19-8-6-5-7-9-19)25(36-28(38)29(3,4)32)27(37)33-17(2)26-34-23-14-21(30)22(31)15-24(23)35-26/h5-17,25H,32H2,1-4H3,(H,33,37)(H,34,35)(H,36,38)/t16-,17-,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0390	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay				Bioorg Med Chem Lett 22: 1774-8 (2012) Article DOI: 10.1016/j.bmcl.2011.12.064 BindingDB Entry DOI: 10.7270/Q27H1K28
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262700 (3-(2-amino-1,3-benzothiazol- 7-yl)-2-(1H-tetrazol-...) Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2s1 Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)28-14(19)21-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262700 (3-(2-amino-1,3-benzothiazol- 7-yl)-2-(1H-tetrazol-...) Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2s1 Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)28-14(19)21-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0620	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262696 (3-(2-amino-1,3-benzothiazol- 6-yl)-2-(1H-tetrazol-...) Show SMILES Nc1nc2ccc(cc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-3-2-7(6-1-4-9-10(5-6)28-14(19)21-9)11(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0630	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262972 (4-[4-[3-sulfamoyl-2-(1H-tetrazol-5- yl)-4- (triflu...) Show SMILES NC(=N)N1CCC(CC1)[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F |r,wU:12.16,wD:9.9,(6,-6.16,;6,-4.62,;7.34,-3.85,;4.67,-3.85,;3.33,-4.62,;2,-3.85,;2,-2.31,;3.33,-1.54,;4.67,-2.31,;.67,-1.54,;.67,,;-.67,.77,;-2,,;-2,-1.54,;-.67,-2.31,;-3.33,.77,;-4.67,,;-6,.77,;-6,2.31,;-4.67,3.08,;-3.33,2.31,;-2,3.08,;-2,4.62,;-.54,5.1,;.37,3.85,;-.54,2.6,;-4.67,4.62,;-6.21,4.62,;-4.67,6.16,;-3.13,4.62,;-7.34,3.08,;-8.67,2.31,;-7.34,4.62,;-7.34,1.54,)| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0810	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262672 (3-(1-Oxoisoindolin-4-yl)-2-(2H- tetrazol-5-yl)-6- ...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3C(=O)NCc23)c1-c1nn[nH]n1)C(F)(F)F Show InChI InChI=1S/C16H11F3N6O3S/c17-16(18,19)11-5-4-8(7-2-1-3-9-10(7)6-21-15(9)26)12(13(11)29(20,27)28)14-22-24-25-23-14/h1-5H,6H2,(H,21,26)(H2,20,27,28)(H,22,23,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262715 (3-(2-amino-4-methyl-1H-benzo[d]imidazol-7-yl)-2-(1...) Show SMILES Cc1ccc(-c2ccc(c(c2-c2nnn[nH]2)S(N)(=O)=O)C(F)(F)F)c2[nH]c(N)nc12 Show InChI InChI=1S/C16H13F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H3,20,22,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0980	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM476445 (2-chloro-3,4-dimethylphenyl (3S)-4- (N2-cyclohexyl...) Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C34H50ClN5O4S/c1-24-16-17-30(31(35)25(24)2)44-34(43)39-19-20-40(29(23-39)32(41)36-22-27-14-11-21-45-27)33(42)28(15-9-10-18-37(3)4)38(5)26-12-7-6-8-13-26/h11,14,16-17,21,26,28-29H,6-10,12-13,15,18-20,22-23H2,1-5H3,(H,36,41)/t28-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...				US Patent US10875851 (2020) BindingDB Entry DOI: 10.7270/Q2JD50W8
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM50582290 (CHEMBL5082614 | US20230286958, Example 198) Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(nc1C)C(C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2DB8609
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262898 (3-(1-aminoisoquinolin-6-yl)-2- (1H-tetrazol-5-yl)-...) Show SMILES Nc1nccc2cc(ccc12)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H12F3N7O2S/c18-17(19,20)12-4-3-10(8-1-2-11-9(7-8)5-6-23-15(11)21)13(14(12)30(22,28)29)16-24-26-27-25-16/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.108	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262926 (3-[4-(4-piperidyl)-1-piperidyl]- 2-(1H-tetrazol-5-...) Show SMILES NS(=O)(=O)c1c(ccc(N2CCC(CC2)C2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F Show InChI InChI=1S/C18H24F3N7O2S/c19-18(20,21)13-1-2-14(15(16(13)31(22,29)30)17-24-26-27-25-17)28-9-5-12(6-10-28)11-3-7-23-8-4-11/h1-2,11-12,23H,3-10H2,(H2,22,29,30)(H,24,25,26,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.110	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262701 (3-(2-amino-8-quinolyl)-2-(2H- tetrazol-5-yl)-6- (t...) Show SMILES Nc1ccc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2n1 Show InChI InChI=1S/C17H12F3N7O2S/c18-17(19,20)11-6-5-9(10-3-1-2-8-4-7-12(21)23-14(8)10)13(15(11)30(22,28)29)16-24-26-27-25-16/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.115	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262703 (3-(2-aminoquinazolin-5-yl)-2- (2H-tetrazol-5-yl)-6...) Show SMILES Nc1ncc2c(cccc2n1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(7-2-1-3-11-9(7)6-22-15(20)23-11)12(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.122	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262703 (3-(2-aminoquinazolin-5-yl)-2- (2H-tetrazol-5-yl)-6...) Show SMILES Nc1ncc2c(cccc2n1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(7-2-1-3-11-9(7)6-22-15(20)23-11)12(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.125	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262641 (3-(1,2,3,4-Tetrahydroquinolin-4-yl)-2-(1H-tetrazol...) Show SMILES NS(=O)(=O)c1c(ccc(C2CCNc3ccccc23)c1-c1nnn[nH]1)C(F)(F)F Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.133	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262688 (3-(2-Aminobenzo[d]thiazol-4-yl)-6- (2-(4-aminocycl...) Show SMILES NC1CCC(CCc2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1 |(-1.36,-5.8,;-.02,-5.03,;-.02,-3.49,;1.31,-2.72,;2.64,-3.49,;3.98,-2.72,;3.98,-1.18,;2.64,-.41,;1.31,-1.18,;-.02,-.41,;-.02,1.13,;-1.36,1.9,;-1.36,3.44,;-2.69,4.21,;-4.02,3.44,;-4.02,1.9,;-5.17,.86,;-4.54,-.54,;-5.31,-1.88,;-3.01,-.38,;-2.69,1.13,;1.31,1.9,;1.31,3.44,;.06,4.34,;.54,5.8,;2.08,5.8,;2.56,4.34,;2.64,1.13,;3.98,1.9,;4.75,.56,;3.21,3.23,;5.31,2.67,;2.64,-5.03,;1.31,-5.8,)| Show InChI InChI=1S/C22H26N8O2S2/c23-14-9-5-12(6-10-14)4-7-13-8-11-15(16-2-1-3-17-19(16)26-22(24)33-17)18(20(13)34(25,31)32)21-27-29-30-28-21/h1-3,8,11-12,14H,4-7,9-10,23H2,(H2,24,26)(H2,25,31,32)(H,27,28,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.133	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262634 (3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluor...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3ncccc23)c1-c1nn[nH]n1)C(F)(F)F Show InChI InChI=1S/C17H11F3N6O2S/c18-17(19,20)12-7-6-11(9-3-1-5-13-10(9)4-2-8-22-13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-8H,(H2,21,27,28)(H,23,24,25,26)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.134	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
VIM-1 metallo-beta-lactamase (Klebsiella pneumoniae)	BDBM262661 (5-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...) Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3[n+]([O-])cccc23)c1-c1nn[nH]n1)C(F)(F)F Show InChI InChI=1S/C17H11F3N6O3S/c18-17(19,20)12-7-6-11(9-3-1-5-13-10(9)4-2-8-26(13)27)14(15(12)30(21,28)29)16-22-24-25-23-16/h1-8H,(H2,21,28,29)(H,22,23,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.138	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM262698 (3-(2-amino-3H-benzimidazol- 4-yl)-2-(1H-tetrazol-5...) Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1 Show InChI InChI=1S/C15H11F3N8O2S/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)22-14(19)21-9)10(12(8)29(20,27)28)13-23-25-26-24-13/h1-5H,(H3,19,21,22)(H2,20,27,28)(H,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.142	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...				US Patent US9708336 (2017) BindingDB Entry DOI: 10.7270/Q2FN186K
					More data for this Ligand-Target Pair

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