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Compile Data Set for Download or QSAR

Found 493 hits with Last Name = 'ford' and Initial = 'pj'   
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
Dihydrofolate reductase


(Escherichia coli)
BDBM50026300
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
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0.0240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026308
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1OC
Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(15(12)25-2)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)
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0.0350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026318
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)
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0.0500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026314
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1OC
Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(16(13)26-2)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)
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0.0660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026307
PNG
(3-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(O)=O)c1OC
Show InChI InChI=1S/C16H20N4O5/c1-23-11-6-9(5-10-8-19-16(18)20-15(10)17)7-12(14(11)24-2)25-4-3-13(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)(H4,17,18,19,20)
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0.370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026317
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-15-10-12(9-14(25-2)17(15)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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0.470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM335426
PNG
(4-[(3R)-3-(Methylamino)pyrrolidin-1-yl]-N-[(1R,2R,...)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c1 |r|
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0.5n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026316
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-3)28-7-5-4-6-16(24)26-2/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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0.760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026306
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-26-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-3)29-8-6-4-5-7-17(25)27-2/h10-12H,4-9H2,1-3H3,(H4,21,22,23,24)
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0.860n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006745
PNG
(CHEMBL3236556)
Show SMILES N[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCC1 |r|
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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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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061098
PNG
(CHEMBL3393534 | US9732087, 1)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(NC2CC3CCC2C3)c1 |r|
Show InChI InChI=1/C17H26N4/c1-18-14-5-7-21(11-14)15-4-6-19-17(10-15)20-16-9-12-2-3-13(16)8-12/h4,6,10,12-14,16,18H,2-3,5,7-9,11H2,1H3,(H,19,20)/t12?,13?,14-,16?/s2
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1n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM335425
PNG
(4-[(3R)-3-(Methylamino)pyrrolidin-1-yl]-N-[(1S,2S,...)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1 |r|
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1n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061008
PNG
(CHEMBL3393556 | US9732087, 96)
Show SMILES CN[C@@H]1CCN(C1)c1cnnc(NC2CC3CCC2C3)c1 |r|
Show InChI InChI=1/C16H25N5/c1-17-13-4-5-21(10-13)14-8-16(20-18-9-14)19-15-7-11-2-3-12(15)6-11/h8-9,11-13,15,17H,2-7,10H2,1H3,(H,19,20)/t11?,12?,13-,15?/s2
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1n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006743
PNG
(CHEMBL3236554)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCC1 |r|
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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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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Histamine H4 receptor


(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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006761
PNG
(CHEMBL3236571)
Show SMILES CCCCc1cc(nc(N)n1)N1CC[C@H](C1)NC |r|
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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006769
PNG
(CHEMBL3236579)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C12CC3CC(CC(C3)C1)C2 |r,TLB:9:14:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.23:15,22:20:17:23.14.15,22:14:17:21.19.20|
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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061143
PNG
(CHEMBL3393526 | US9732087, 22)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(NCC(C)C)c1 |r|
Show InChI InChI=1/C14H24N4/c1-11(2)9-17-14-8-13(4-6-16-14)18-7-5-12(10-18)15-3/h4,6,8,11-12,15H,5,7,9-10H2,1-3H3,(H,16,17)/t12-/s2
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1.70n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006749
PNG
(CHEMBL3236560)
Show SMILES [H][C@@]12CN(C[C@]1([H])NCCC2)c1cc(nc(N)n1)C1CCCC1 |r|
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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026304
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C21H30N4O5/c1-27-16-11-14(10-15-13-24-21(23)25-20(15)22)12-17(19(16)29-3)30-9-7-5-4-6-8-18(26)28-2/h11-13H,4-10H2,1-3H3,(H4,22,23,24,25)
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061056
PNG
(CHEMBL3393542 | US9732087, 73)
Show SMILES CCCCNc1nccc(n1)N1CC[C@H](C1)NC |r|
Show InChI InChI=1/C13H23N5/c1-3-4-7-15-13-16-8-5-12(17-13)18-9-6-11(10-18)14-2/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3,(H,15,16,17)/t11-/s2
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US Patent
2n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35650
PNG
(pyrimidylpyrrole, 10c)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35653
PNG
(pyrimidylpyrrole, 11a)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H24ClN5O2/c1-15-6-3-4-9-20(15)30-25-28-12-16(2)23(31-25)18-11-21(27-13-18)24(33)29-22(14-32)17-7-5-8-19(26)10-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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<2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35647
PNG
(erk000636 | pyrimidylpyrrole, 9f)
Show SMILES Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O3/c1-15-12-26-24(28-18-9-5-6-10-21(18)31)29-22(15)17-11-19(25-13-17)23(32)27-20(14-30)16-7-3-2-4-8-16/h2-13,20,25,30-31H,14H2,1H3,(H,27,32)(H,26,28,29)/t20-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35663
PNG
(pyrimidylpyrrole, 11k)
Show SMILES Cc1cnc(Nc2cccc3OC(F)(F)Oc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H20ClF2N5O4/c1-13-10-30-24(32-17-6-3-7-20-22(17)37-25(27,28)36-20)33-21(13)15-9-18(29-11-15)23(35)31-19(12-34)14-4-2-5-16(26)8-14/h2-11,19,29,34H,12H2,1H3,(H,31,35)(H,30,32,33)/t19-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35662
PNG
(pyrimidylpyrrole, 11j)
Show SMILES Cc1cnc(Nc2cccc3OCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H22ClN5O4/c1-14-10-28-25(30-18-6-3-7-21-23(18)35-13-34-21)31-22(14)16-9-19(27-11-16)24(33)29-20(12-32)15-4-2-5-17(26)8-15/h2-11,20,27,32H,12-13H2,1H3,(H,29,33)(H,28,30,31)/t20-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM15645
PNG
(N-((S)-1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)...)
Show SMILES OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2BR8QFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35642
PNG
(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35643
PNG
(pyrimidylpyrrole, 9b)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N5O2/c1-16-8-6-7-11-20(16)29-25-27-13-17(2)23(30-25)19-12-21(26-14-19)24(32)28-22(15-31)18-9-4-3-5-10-18/h3-14,22,26,31H,15H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35645
PNG
(pyrimidylpyrrole, 9d)
Show SMILES Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35649
PNG
(erk000537 | pyrimidylpyrrole, 10b)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(F)c1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35651
PNG
(pyrimidylpyrrole, 10d)
Show SMILES Cc1cccc(c1)[C@@H](CO)NC(=O)c1cc(c[nH]1)-c1nc(Nc2ccccc2)ncc1C |r|
Show InChI InChI=1S/C25H25N5O2/c1-16-7-6-8-18(11-16)22(15-31)29-24(32)21-12-19(14-26-21)23-17(2)13-27-25(30-23)28-20-9-4-3-5-10-20/h3-14,22,26,31H,15H2,1-2H3,(H,29,32)(H,27,28,30)/t22-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35653
PNG
(pyrimidylpyrrole, 11a)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H24ClN5O2/c1-15-6-3-4-9-20(15)30-25-28-12-16(2)23(31-25)18-11-21(27-13-18)24(33)29-22(14-32)17-7-5-8-19(26)10-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35654
PNG
(erk000526 | pyrimidylpyrrole, 11b)
Show SMILES Cc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1C |r|
Show InChI InChI=1S/C26H26ClN5O2/c1-15-6-4-9-21(17(15)3)31-26-29-12-16(2)24(32-26)19-11-22(28-13-19)25(34)30-23(14-33)18-7-5-8-20(27)10-18/h4-13,23,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35657
PNG
(pyrimidylpyrrole, 11e)
Show SMILES Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35659
PNG
(pyrimidylpyrrole, 11g)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H26ClN5O2/c1-3-17-7-4-5-10-21(17)31-26-29-13-16(2)24(32-26)19-12-22(28-14-19)25(34)30-23(15-33)18-8-6-9-20(27)11-18/h4-14,23,28,33H,3,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35660
PNG
(pyrimidylpyrrole, 11h)
Show SMILES Cc1cnc(Nc2cccc3CCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H26ClN5O2/c1-16-13-30-27(32-22-10-4-6-17-5-3-9-21(17)22)33-25(16)19-12-23(29-14-19)26(35)31-24(15-34)18-7-2-8-20(28)11-18/h2,4,6-8,10-14,24,29,34H,3,5,9,15H2,1H3,(H,31,35)(H,30,32,33)/t24-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006766
PNG
(CHEMBL3236576)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCCC1 |r|
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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006765
PNG
(CHEMBL3236575)
Show SMILES CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCC1 |r|
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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
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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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)


Article DOI: 10.1124/jpet.103.061754
BindingDB Entry DOI: 10.7270/Q2VX0DTD
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026302
PNG
(CHEMBL14201 | [5-(2,4-Diamino-pyrimidin-5-ylmethyl...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCC(O)=O)c1OC
Show InChI InChI=1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(13(10)23-2)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)
MMDB

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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50006750
PNG
(CHEMBL3236561)
Show SMILES [H][C@]12CCN[C@@]1([H])CN(C2)c1cc(nc(N)n1)C1CCCC1 |r|
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)


Article DOI: 10.1021/jm401727m
BindingDB Entry DOI: 10.7270/Q25H7HSH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(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)


Article DOI: 10.1021/jm0502081
BindingDB Entry DOI: 10.7270/Q2C24W00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35644
PNG
(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
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3 -49.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35665
PNG
(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC |r|
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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3 -49.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50061060
PNG
(CHEMBL3393539 | US9732087, 32)
Show SMILES CN[C@@H]1CCN(C1)c1ccnc(NCC(C)C)n1 |r|
Show InChI InChI=1/C13H23N5/c1-10(2)8-16-13-15-6-4-12(17-13)18-7-5-11(9-18)14-3/h4,6,10-11,14H,5,7-9H2,1-3H3,(H,15,16,17)/t11-/s2
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US Patent
3.08n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM335429
PNG
(4-[(3R)-3-Aminopyrrolidin-1-yl]-N-(2-methylpropyl)...)
Show SMILES CC(C)CNc1cc(ccn1)N1CC[C@@H](N)C1 |r|
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3.5n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA N.V.

US Patent




US Patent US9732087 (2017)


BindingDB Entry DOI: 10.7270/Q2251M9T
More data for this
Ligand-Target Pair
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