Found 5 hits Enz. Inhib. hit(s) with Target = 'Ketohexokinase' and Ligand = 'BDBM50380246' 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)) | BDBM50380246
(CHEMBL2017214)Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1 Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutical Companies of Johnson& Johnson
Curated by ChEMBL
| Assay Description Inhibition of recombinant human hepatic KHKC |
Bioorg Med Chem Lett 22: 5326-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.06.008 BindingDB Entry DOI: 10.7270/Q21J9BV6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ketohexokinase
(Homo sapiens (Human)) | BDBM50380246
(CHEMBL2017214)Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1 Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo... |
ACS Med Chem Lett 2: 538-543 (2011)
Article DOI: 10.1021/ml200070g BindingDB Entry DOI: 10.7270/Q2NZ88N1 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ketohexokinase
(Homo sapiens (Human)) | BDBM50380246
(CHEMBL2017214)Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1 Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis |
J Med Chem 60: 7835-7849 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ketohexokinase
(Homo sapiens (Human)) | BDBM50380246
(CHEMBL2017214)Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1 Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo... |
ACS Med Chem Lett 2: 538-543 (2011)
Article DOI: 10.1021/ml200070g BindingDB Entry DOI: 10.7270/Q2NZ88N1 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ketohexokinase
(Homo sapiens (Human)) | BDBM50380246
(CHEMBL2017214)Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1 Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | <500 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutical Companies of Johnson& Johnson
Curated by ChEMBL
| Assay Description Inhibition of recombinant human hepatic KHKC |
Bioorg Med Chem Lett 22: 5326-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.06.008 BindingDB Entry DOI: 10.7270/Q21J9BV6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |