Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 386.3 BDBM319600

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

Found 13 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
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...				US Patent US10174007 (2019) BindingDB Entry DOI: 10.7270/Q20867DX
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2B2807K
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...				US Patent US10787438 (2020) BindingDB Entry DOI: 10.7270/Q2VQ35RP
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2B2807K
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...				US Patent US10174007 (2019) BindingDB Entry DOI: 10.7270/Q20867DX
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Assay A, a 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepa...				US Patent US10787438 (2020) BindingDB Entry DOI: 10.7270/Q2VQ35RP
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2B2807K
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physi...				US Patent US10174007 (2019) BindingDB Entry DOI: 10.7270/Q20867DX
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the nat...				US Patent US10787438 (2020) BindingDB Entry DOI: 10.7270/Q2VQ35RP
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2B2807K
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	12.1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2B2807K
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12.1	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description A fourth assay, referred to as Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Com...				US Patent US10174007 (2019) BindingDB Entry DOI: 10.7270/Q20867DX
					More data for this Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral) (Homo sapiens (Human))	BDBM319600 (US10174007, Example 24 | US10787438, Example 24 | ...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12.1	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Compounds were prepared in DMSO as...				US Patent US10787438 (2020) BindingDB Entry DOI: 10.7270/Q2VQ35RP
					More data for this Ligand-Target Pair