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Compile Data Set for Download or QSAR

Found 404 hits with Last Name = 'dunford' and Initial = 'j'   
Target
(Institution)
LigandTarget
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
(Bisphosphonate 3 | CHEMBL924 | JMC515594 Compound ...)
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
(Bisphosphonate 3 | CHEMBL924 | JMC515594 Compound ...)
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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006745
PNG
(CHEMBL3236556)
Show SMILES N[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCC1
Show InChI InChI=1S/C13H21N5/c14-10-5-6-18(8-10)12-7-11(16-13(15)17-12)9-3-1-2-4-9/h7,9-10H,1-6,8,14H2,(H2,15,16,17)/t10-/m1/s1
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PubMed
0.920n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

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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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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006743
PNG
(CHEMBL3236554)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCC1
Show InChI InChI=1S/C14H23N5/c1-16-11-6-7-19(9-11)13-8-12(17-14(15)18-13)10-4-2-3-5-10/h8,10-11,16H,2-7,9H2,1H3,(H2,15,17,18)/t11-/m1/s1
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PubMed
1.10n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006742
PNG
(CHEMBL3236553)
Show SMILES Nc1nc(cc(n1)N1CCNCC1)C1CCCC1
Show InChI InChI=1S/C13H21N5/c14-13-16-11(10-3-1-2-4-10)9-12(17-13)18-7-5-15-6-8-18/h9-10,15H,1-8H2,(H2,14,16,17)
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1.20n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006739
PNG
(CHEMBL3236552)
Show SMILES CN1CCN(CC1)c1cc(nc(N)n1)C1CCCC1
Show InChI InChI=1S/C14H23N5/c1-18-6-8-19(9-7-18)13-10-12(16-14(15)17-13)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H2,15,16,17)
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1.40n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006761
PNG
(CHEMBL3236571)
Show SMILES CCCCc1cc(nc(N)n1)N1CC[C@H](C1)NC
Show InChI InChI=1S/C13H23N5/c1-3-4-5-10-8-12(17-13(14)16-10)18-7-6-11(9-18)15-2/h8,11,15H,3-7,9H2,1-2H3,(H2,14,16,17)/t11-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006769
PNG
(CHEMBL3236579)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H29N5/c1-21-15-2-3-24(11-15)17-7-16(22-18(20)23-17)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,12-15,21H,2-6,8-11H2,1H3,(H2,20,22,23)/t12?,13?,14?,15-,19?/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006749
PNG
(CHEMBL3236560)
Show SMILES Nc1nc(cc(n1)N1C[C@H]2CCCN[C@H]2C1)C1CCCC1
Show InChI InChI=1S/C16H25N5/c17-16-19-13(11-4-1-2-5-11)8-15(20-16)21-9-12-6-3-7-18-14(12)10-21/h8,11-12,14,18H,1-7,9-10H2,(H2,17,19,20)/t12-,14+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006766
PNG
(CHEMBL3236576)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCCC1
Show InChI InChI=1S/C15H25N5/c1-17-12-7-8-20(10-12)14-9-13(18-15(16)19-14)11-5-3-2-4-6-11/h9,11-12,17H,2-8,10H2,1H3,(H2,16,18,19)/t12-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006765
PNG
(CHEMBL3236575)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCC1
Show InChI InChI=1S/C13H21N5/c1-15-10-5-6-18(8-10)12-7-11(9-3-2-4-9)16-13(14)17-12/h7,9-10,15H,2-6,8H2,1H3,(H2,14,16,17)/t10-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine H4 Receptor


(Rattus norvegicus (rat))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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PubMed
2.60 -49.0n/an/an/an/an/a7.525



Johnson & Johnson Pharmaceutical



Assay Description
The Ki values were calculated based on an experimentally determined appropriate Kd value according to Cheng and Prusoff.


J Pharmacol Exp Ther 309: 404-13 (2004)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006750
PNG
(CHEMBL3236561)
Show SMILES Nc1nc(cc(n1)N1C[C@H]2CCN[C@H]2C1)C1CCCC1
Show InChI InChI=1S/C15H23N5/c16-15-18-12(10-3-1-2-4-10)7-14(19-15)20-8-11-5-6-17-13(11)9-20/h7,10-11,13,17H,1-6,8-9H2,(H2,16,18,19)/t11-,13+/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50179351
PNG
((2-chloro-3-methyl-4H-thieno[3,2-b]pyrrol-5-yl)(4-...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2sc(Cl)c(C)c2[nH]1
Show InChI InChI=1S/C13H16ClN3OS/c1-8-11-10(19-12(8)14)7-9(15-11)13(18)17-5-3-16(2)4-6-17/h7,15H,3-6H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

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)
Histamine receptor (H4)


(Homo sapiens (human))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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4n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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4.10 -47.9n/an/an/an/an/a7.525



Johnson & Johnson Pharmaceutical



Assay Description
The Ki values were calculated based on an experimentally determined appropriate Kd value according to Cheng and Prusoff.


J Pharmacol Exp Ther 309: 404-13 (2004)

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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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
Histamine H4 Receptor


(Mus musculus (mouse))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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4.60 -47.6n/an/an/an/an/a7.525



Johnson & Johnson Pharmaceutical



Assay Description
The Ki values were calculated based on an experimentally determined appropriate Kd value according to Cheng and Prusoff.


J Pharmacol Exp Ther 309: 404-13 (2004)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50133018
PNG
((4,5-Dichloro-1H-indol-2-yl)-(4-methyl-piperazin-1...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2c(Cl)c(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H15Cl2N3O/c1-18-4-6-19(7-5-18)14(20)12-8-9-11(17-12)3-2-10(15)13(9)16/h2-3,8,17H,4-7H2,1H3
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5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50315314
PNG
(8-chloro-4-(4-methylpiperazin-1-yl)benzofuro[3,2-d...)
Show SMILES CN1CCN(CC1)c1ncnc2c3cc(Cl)ccc3oc12
Show InChI InChI=1S/C15H15ClN4O/c1-19-4-6-20(7-5-19)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3
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5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006788
PNG
(CHEMBL3236548)
Show SMILES CN1CCC(CCCCOc2cc(-c3nc4c(C)c(F)ccc4[nH]3)c(C)cn2)CC1
Show InChI InChI=1S/C24H31FN4O/c1-16-15-26-22(30-13-5-4-6-18-9-11-29(3)12-10-18)14-19(16)24-27-21-8-7-20(25)17(2)23(21)28-24/h7-8,14-15,18H,4-6,9-13H2,1-3H3,(H,27,28)
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5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine H4 Receptor


(Mus musculus (mouse))
BDBM50006789
PNG
(CHEMBL3236549)
Show SMILES CC(C)c1cc(nc(N)n1)N1CC[C@@H](N)C1
Show InChI InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from mouse histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006747
PNG
(CHEMBL3236558)
Show SMILES NC1CN(C1)c1cc(nc(N)n1)C1CCCC1
Show InChI InChI=1S/C12H19N5/c13-9-6-17(7-9)11-5-10(15-12(14)16-11)8-3-1-2-4-8/h5,8-9H,1-4,6-7,13H2,(H2,14,15,16)
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5.5n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50132999
PNG
((7-Methyl-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cccc(C)c2[nH]1
Show InChI InChI=1S/C15H19N3O/c1-11-4-3-5-12-10-13(16-14(11)12)15(19)18-8-6-17(2)7-9-18/h3-5,10,16H,6-9H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50179340
PNG
((5-fluoro-4-methyl-1H-benzoimidazol-2-yl)(4-methyl...)
Show SMILES CN1CCN(CC1)C(=O)c1nc2ccc(F)c(C)c2[nH]1
Show InChI InChI=1S/C14H17FN4O/c1-9-10(15)3-4-11-12(9)17-13(16-11)14(20)19-7-5-18(2)6-8-19/h3-4H,5-8H2,1-2H3,(H,16,17)
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7n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

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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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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50133005
PNG
((5-Bromo-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)-...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Br)ccc2[nH]1
Show InChI InChI=1S/C14H16BrN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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8n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006767
PNG
(CHEMBL3236577)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C(C)(C)C
Show InChI InChI=1S/C13H23N5/c1-13(2,3)10-7-11(17-12(14)16-10)18-6-5-9(8-18)15-4/h7,9,15H,5-6,8H2,1-4H3,(H2,14,16,17)/t9-/m1/s1
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8n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50133004
PNG
((7-Amino-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)-...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cccc(N)c2[nH]1
Show InChI InChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)14(19)12-9-10-3-2-4-11(15)13(10)16-12/h2-4,9,16H,5-8,15H2,1H3
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8n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50356859
PNG
(CHEMBL1915048)
Show SMILES CN[C@@H]1CCN(C1)c1nc(N)nc2c3cc(Cl)cnc3oc12
Show InChI InChI=1S/C14H15ClN6O/c1-17-8-2-3-21(6-8)12-11-10(19-14(16)20-12)9-4-7(15)5-18-13(9)22-11/h4-5,8,17H,2-3,6H2,1H3,(H2,16,19,20)/t8-/m1/s1
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9n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006768
PNG
(CHEMBL3236578)
Show SMILES CC(C)(C)c1cc(nc(N)n1)N1CC[C@@H](N)C1
Show InChI InChI=1S/C12H21N5/c1-12(2,3)9-6-10(16-11(14)15-9)17-5-4-8(13)7-17/h6,8H,4-5,7,13H2,1-3H3,(H2,14,15,16)/t8-/m1/s1
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9.40n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

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)
PDB
MMDB

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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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006753
PNG
(CHEMBL3236564)
Show SMILES Nc1nc(cc(n1)N1CCC2(CCCN2)C1)C1CCCC1
Show InChI InChI=1S/C16H25N5/c17-15-19-13(12-4-1-2-5-12)10-14(20-15)21-9-7-16(11-21)6-3-8-18-16/h10,12,18H,1-9,11H2,(H2,17,19,20)
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11n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50133011
PNG
((5,7-Dichloro-1H-indol-2-yl)-(4-methyl-piperazin-1...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)cc(Cl)c2[nH]1
Show InChI InChI=1S/C14H15Cl2N3O/c1-18-2-4-19(5-3-18)14(20)12-7-9-6-10(15)8-11(16)13(9)17-12/h6-8,17H,2-5H2,1H3
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11n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK-N-MC cells


J Med Chem 48: 8289-98 (2005)

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)
PDB
MMDB

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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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50006760
PNG
(CHEMBL3236570)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C(C)C
Show InChI InChI=1S/C12H21N5/c1-8(2)10-6-11(16-12(13)15-10)17-5-4-9(7-17)14-3/h6,8-9,14H,4-5,7H2,1-3H3,(H2,13,15,16)/t9-/m1/s1
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12n/an/an/an/an/an/an/an/a



Janssen Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis


J Med Chem 57: 2429-39 (2014)

More data for this
Ligand-Target Pair
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