Reaction Details Report a problem with these data
Target
Hexokinase HKDC1 [W721R]
Ligand
BDBM80700
Substrate
n/a
Meas. Tech.
Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay
IC50
7310±n/a nM
Citation
 PubChem, PC Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay PubChem Bioassay (2011)[AID] 
Target
Name:
Hexokinase HKDC1 [W721R]
Synonyms:
HKDC1 | HKDC1_HUMAN | putative hexokinase HKDC1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
102520.24
Organism:
Homo sapiens (Human)
Description:
gi_156151420
Residue:
917
Sequence:
MFAVHLMAFYFSKLKEDQIKKVDRFLYHMRLSDDTLLDIMRRFRAEMEKGLAKDTNPTAAVKMLPTFVRAIPDGSENGEFLSLDLGGSKFRVLKVQVAEEGKRHVQMESQFYPTPNEIIRGNGTELFEYVADCLADFMKTKDLKHKKLPLGLTFSFPCRQTKLEEGVLLSWTKKFKARGVQDTDVVSRLTKAMRRHKDMDVDILALVNDTVGTMMTCAYDDPYCEVGVIIGTGTNACYMEDMSNIDLVEGDEGRMCINTEWGAFGDDGALEDIRTEFDRELDLGSLNPGKQLFEKMISGLYLGELVRLILLKMAKAGLLFGGEKSSALHTKGKIETRHVAAMEKYKEGLANTREILVDLGLEPSEADCIAVQHVCTIVSFRSANLCAAALAAILTRLRENKKVERLRTTVGMDGTLYKIHPQYPKRLHKVVRKLVPSCDVRFLLSESGSTKGAAMVTAVASRVQAQRKQIDRVLALFQLTREQLVDVQAKMRAELEYGLKKKSHGLATVRMLPTYVCGLPDGTEKGKFLALDLGGTNFRVLLVKIRSGRRSVRMYNKIFAIPLEIMQGTGEELFDHIVQCIADFLDYMGLKGASLPLGFTFSFPCRQMSIDKGTLIGWTKGFKATDCEGEDVVDMLREAIKRRNEFDLDIVAVVNDTVGTMMTCGYEDPNCEIGLIAGTGSNMCYMEDMRNIEMVEGGEGKMCINTEWGGFGDNGCIDDIRTRYDTEVDEGSLNPGKQRYEKMTSGMYLGEIVRQILIDLTKQGLLFRGQISERLRTRGIFETKFLSQIESDRLALLQVRRILQQLGLDSTCEDSIVVKEVCGAVSRRAAQLCGAGLAAIVEKRREDQGLEHLRITVGVDGTLYKLHPHFSRILQETVKELAPRCDVTFMLSEDGSGKGAALITAVAKRLQQAQKEN
  
Inhibitor
Name:
BDBM80700
Synonyms:
2-[3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione | 2-[3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione | 2-[3-[5-[[2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl]thio]-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione | 2-[3-[5-[[2-[4-(2-hydroxyethyl)piperazino]-2-keto-ethyl]thio]-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-quinone | 2-{3-[5-({2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}thio)-4-phenyl-4H-1,2,4-triazol-3-yl]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | MLS000572547 | SMR000194046 | cid_2884046
Type:
Small organic molecule
Emp. Form.:
C31H32N6O4S
Mol. Mass.:
584.689
SMILES:
OCCN1CCN(CC1)C(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c34)n1-c1ccccc1
Structure:
Search PDB for entries with ligand similarity: