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BDBM50056928 3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,4]dioxepin-11-one::CHEMBL368810::NSC-31867

SMILES: CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC

InChI Key: InChIKey=ZSMRNRJMUKTCNH-UHFFFAOYSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50056928   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kinesin-like protein KIF20B


(Homo sapiens (Human))
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
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PubMed
n/an/a 1.87E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of basal ATPase activity of N-terminal His6-tagged/SUMO-fused human MPP1 motor domain (57 to 491 residues) expressed in Escherichia coli B...


J Nat Prod 79: 1576-85 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00962
BindingDB Entry DOI: 10.7270/Q2D50PXF
More data for this
Ligand-Target Pair
Kinesin-like protein KIF20B


(Homo sapiens (Human))
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
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PubMed
n/an/a 2.44E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of microtubule-stimulated ATPase activity of N-terminal His6-tagged/SUMO-fused human MPP1 motor domain (57 to 491 residues) expressed in E...


J Nat Prod 79: 1576-85 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00962
BindingDB Entry DOI: 10.7270/Q2D50PXF
More data for this
Ligand-Target Pair
Kinesin-like protein KIF20B


(Homo sapiens (Human))
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
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n/an/a 1.08E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of basal ATPase activity of N-terminal His6-tagged/SUMO-fused human MPP1 motor domain (2 to 477 residues) expressed in Escherichia coli BL...


J Nat Prod 79: 1576-85 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00962
BindingDB Entry DOI: 10.7270/Q2D50PXF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
PDB
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n/an/a 3.92E+4n/an/an/an/an/an/a



National Cancer Institute-Bethesda

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.99E+4n/an/an/an/an/an/a



National Cancer Institute-Bethesda

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.81E+4n/an/an/an/an/an/a



National Cancer Institute-Bethesda

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 4.22E+4n/an/an/an/an/an/a



National Cancer Institute-Bethesda

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2


J Med Chem 40: 942-51 (1997)


Article DOI: 10.1021/jm960759e
BindingDB Entry DOI: 10.7270/Q2NK3FPV
More data for this
Ligand-Target Pair
Kinesin-like protein KIF20B


(Homo sapiens (Human))
BDBM50056928
PNG
(3,8-Dihydroxy-1-pentanoyl-6-pentyl-dibenzo[b,e][1,...)
Show SMILES CCCCCc1cc(O)cc2OC(=O)c3c(Oc12)cc(O)cc3C(=O)CCCC
Show InChI InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
UniProtKB/SwissProt

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PubMed
n/an/a 7.60E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of microtubule-stimulated ATPase activity of N-terminal His6-tagged/SUMO-fused human MPP1 motor domain (2 to 477 residues) expressed in Es...


J Nat Prod 79: 1576-85 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00962
BindingDB Entry DOI: 10.7270/Q2D50PXF
More data for this
Ligand-Target Pair