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Compile Data Set for Download or QSAR

Found 720 hits with Last Name = 'oppermann' and Initial = 'u'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Putative farnesyl pyrophosphate synthase


(Cryptosporidium parvum)
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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PubMed
0.0500 -61.2 30.1n/an/an/an/a7.737



University of Toronto



Assay Description
Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.


Chem Biol 15: 1296-306 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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PubMed
0.0700n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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0.360n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Putative farnesyl pyrophosphate synthase


(Cryptosporidium parvum)
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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PubMed
0.380 -55.9 45.7n/an/an/an/a7.737



University of Toronto



Assay Description
Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.


Chem Biol 15: 1296-306 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098378
PNG
((1-Hydroxy-1-phosphono-2-pyridin-2-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccccn1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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PubMed
0.740n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373094
PNG
(CHEMBL408608)
Show SMILES CC1CCCN=C1N=C(P(O)(O)O)P(O)(O)=O
Show InChI InChI=1S/C7H16N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h5,10-12,16H,2-4H2,1H3,(H2,13,14,15)
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PubMed
1n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098390
PNG
((3-methylpyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES Cc1cccnc1NC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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PubMed
1.09n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Putative farnesyl pyrophosphate synthase


(Cryptosporidium parvum)
BDBM81349
PNG
(IBAN)
Show SMILES CCCCCN(C)CCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C10H25NO7P2/c1-3-4-5-8-11(2)9-6-7-10(12,19(13,14)15)20(16,17)18/h12H,3-9H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
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PubMed
1.60 -52.2 52.7n/an/an/an/a7.737



University of Toronto



Assay Description
Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.


Chem Biol 15: 1296-306 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373098
PNG
(CHEMBL259729)
Show SMILES OC(CC1CCCCN1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H17NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h6,8-9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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1.60n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C (KDM4C)


(Homo sapiens (Human))
BDBM26113
PNG
(2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...)
Show SMILES OC(=O)c1ccnc(c1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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2.20n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using A...


Citation and Details
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115104
PNG
((pyridin-2-ylamino)methylenediphosphonic acid | 2-...)
Show SMILES OP(O)(=O)C(Nc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-3-1-2-4-7-5/h1-4,6H,(H,7,8)(H2,9,10,11)(H2,12,13,14)
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2.30n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115106
PNG
(2-(pyridin-2-ylamino)ethane-1,1-diyldiphosphonic a...)
Show SMILES OP(O)(=O)C(CNc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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2.30n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373097
PNG
(CHEMBL406820)
Show SMILES OP(O)(=O)C(CC1CCCCN1)P(O)(O)=O
Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)
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3.28n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50173792
PNG
(2-(2-aminophenyl)-1-hydroxyethane-1,1-diyldiphosph...)
Show SMILES Nc1ccccc1CC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
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3.40n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12577
PNG
(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Show SMILES CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
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3.60n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373099
PNG
(CHEMBL99553 | NE-10575)
Show SMILES C[n+]1cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1
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3.90n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373096
PNG
(CHEMBL99369 | Piridronic acid)
Show SMILES OP(O)(=O)C(Cc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h1-4,7H,5H2,(H2,9,10,11)(H2,12,13,14)
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4.45n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50138725
PNG
((1-phosphono-2-pyridin-3-yl-ethyl)-phosphonic acid...)
Show SMILES OP(O)(=O)C(Cc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
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PubMed
7.40n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115115
PNG
((Cyclohexylamino-phosphono-methyl)-phosphonic acid...)
Show SMILES OP(O)(O)C(=NC1CCCCC1)P(O)(O)=O
Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6,9-11,15H,1-5H2,(H2,12,13,14)
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10n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50436040
PNG
(CHEMBL2392184)
Show SMILES NCc1ccc(CN(CCCCN(O)C(=O)C=CC([O-])=O)C(=S)Nc2ccc(c(c2)C([O-])=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1
Show InChI InChI=1S/C37H34N4O9S/c38-20-22-3-5-23(6-4-22)21-40(15-1-2-16-41(49)33(44)13-14-34(45)46)37(51)39-24-7-10-27(30(17-24)36(47)48)35-28-11-8-25(42)18-31(28)50-32-19-26(43)9-12-29(32)35/h3-14,17-19,42,49H,1-2,15-16,20-21,38H2,(H,39,51)(H,45,46)(H,47,48)/p-2
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11n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to co...


J Med Chem 56: 5198-202 (2013)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373093
PNG
(CHEMBL100154)
Show SMILES Cc1cccnc1NC(P(C)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)
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11.6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098390
PNG
((3-methylpyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES Cc1cccnc1NC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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12.1n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115104
PNG
((pyridin-2-ylamino)methylenediphosphonic acid | 2-...)
Show SMILES OP(O)(=O)C(Nc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-3-1-2-4-7-5/h1-4,6H,(H,7,8)(H2,9,10,11)(H2,12,13,14)
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29.1n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50138725
PNG
((1-phosphono-2-pyridin-3-yl-ethyl)-phosphonic acid...)
Show SMILES OP(O)(=O)C(Cc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
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34.8n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115106
PNG
(2-(pyridin-2-ylamino)ethane-1,1-diyldiphosphonic a...)
Show SMILES OP(O)(=O)C(CNc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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36.9n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373096
PNG
(CHEMBL99369 | Piridronic acid)
Show SMILES OP(O)(=O)C(Cc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h1-4,7H,5H2,(H2,9,10,11)(H2,12,13,14)
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39.0n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens)
BDBM50247677
PNG
((3S,8S)-14,16-dihydroxy-3,8-dimethyl-3,4,5,6,9,10-...)
Show SMILES C[C@H]1CCCC(=O)[C@@H](C)CC\C=C\c2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C19H24O5/c1-12-6-3-4-8-14-10-15(20)11-17(22)18(14)19(23)24-13(2)7-5-9-16(12)21/h4,8,10-13,20,22H,3,5-7,9H2,1-2H3/b8-4+/t12-,13-/m0/s1
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40n/an/an/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate


Bioorg Med Chem 17: 530-6 (2009)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C (KDM4C)


(Homo sapiens (Human))
BDBM50151392
PNG
(CHEMBL3775262)
Show SMILES OC(=O)c1ccnc(c1)-c1cc(NC(=O)c2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C19H14N2O5/c22-14-4-1-11(2-5-14)18(24)21-13-3-6-17(23)15(10-13)16-9-12(19(25)26)7-8-20-16/h1-10,22-23H,(H,21,24)(H,25,26)
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43n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using A...


Citation and Details
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM25313
PNG
((4-amino-1-hydroxy-1-phosphonobutyl)phosphonic aci...)
Show SMILES NCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
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44.2n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098380
PNG
((5-Amino-1-hydroxy-1-phosphono-pentyl)-phosphonic ...)
Show SMILES NCCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H15NO7P2/c6-4-2-1-3-5(7,14(8,9)10)15(11,12)13/h7H,1-4,6H2,(H2,8,9,10)(H2,11,12,13)
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48.2n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12581
PNG
((3-amino-1-hydroxy-1-phosphonopropyl)phosphonic ac...)
Show SMILES NCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
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55.9n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098378
PNG
((1-Hydroxy-1-phosphono-2-pyridin-2-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccccn1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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59.3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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60n/an/an/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate


Bioorg Med Chem 17: 530-6 (2009)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115115
PNG
((Cyclohexylamino-phosphono-methyl)-phosphonic acid...)
Show SMILES OP(O)(O)C(=NC1CCCCC1)P(O)(O)=O
Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6,9-11,15H,1-5H2,(H2,12,13,14)
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62.4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098383
PNG
((6-amino-1-hydroxy-1-phosphono-hexyl)-phosphonic a...)
Show SMILES NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
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63.5n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50173792
PNG
(2-(2-aminophenyl)-1-hydroxyethane-1,1-diyldiphosph...)
Show SMILES Nc1ccccc1CC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
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64.6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098382
PNG
((1-Hydroxy-1-phosphono-3-pyridin-3-yl-propyl)-phos...)
Show SMILES OC(CCc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
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78n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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82.2n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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85.9n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373094
PNG
(CHEMBL408608)
Show SMILES CC1CCCN=C1N=C(P(O)(O)O)P(O)(O)=O
Show InChI InChI=1S/C7H16N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h5,10-12,16H,2-4H2,1H3,(H2,13,14,15)
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86.3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens)
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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110n/an/an/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate


Bioorg Med Chem 17: 530-6 (2009)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373097
PNG
(CHEMBL406820)
Show SMILES OP(O)(=O)C(CC1CCCCN1)P(O)(O)=O
Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)
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112n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373098
PNG
(CHEMBL259729)
Show SMILES OC(CC1CCCCN1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H17NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h6,8-9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
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137n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373095
PNG
(CHEMBL98719)
Show SMILES Cc1cccnc1NCC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H14N2O6P2/c1-6-3-2-4-9-8(6)10-5-7(17(11,12)13)18(14,15)16/h2-4,7H,5H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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155n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373099
PNG
(CHEMBL99553 | NE-10575)
Show SMILES C[n+]1cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1
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177n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50436040
PNG
(CHEMBL2392184)
Show SMILES NCc1ccc(CN(CCCCN(O)C(=O)C=CC([O-])=O)C(=S)Nc2ccc(c(c2)C([O-])=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1
Show InChI InChI=1S/C37H34N4O9S/c38-20-22-3-5-23(6-4-22)21-40(15-1-2-16-41(49)33(44)13-14-34(45)46)37(51)39-24-7-10-27(30(17-24)36(47)48)35-28-11-8-25(42)18-31(28)50-32-19-26(43)9-12-29(32)35/h3-14,17-19,42,49H,1-2,15-16,20-21,38H2,(H,39,51)(H,45,46)(H,47,48)/p-2
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185n/an/an/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to co...


J Med Chem 56: 5198-202 (2013)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098380
PNG
((5-Amino-1-hydroxy-1-phosphono-pentyl)-phosphonic ...)
Show SMILES NCCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H15NO7P2/c6-4-2-1-3-5(7,14(8,9)10)15(11,12)13/h7H,1-4,6H2,(H2,8,9,10)(H2,11,12,13)
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194n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12577
PNG
(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Show SMILES CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
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195n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50373095
PNG
(CHEMBL98719)
Show SMILES Cc1cccnc1NCC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H14N2O6P2/c1-6-3-2-4-9-8(6)10-5-7(17(11,12)13)18(14,15)16/h2-4,7H,5H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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196n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12579
PNG
((1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic ac...)
Show SMILES OC(Cc1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C8H12O7P2/c9-8(16(10,11)12,17(13,14)15)6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,10,11,12)(H2,13,14,15)
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303n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
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