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Compile Data Set for Download or QSAR

Found 1001 hits with Last Name = 'hoffmann' and Initial = 'm'   
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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50099623
PNG
(4-[2-(4,4-Dimethyl-pent-1-ynyl)-cyclopropyl]-1H-im...)
Show SMILES CC(C)(C)CC#CC1CC1c1cnc[nH]1
Show InChI InChI=1S/C13H18N2/c1-13(2,3)6-4-5-10-7-11(10)12-8-14-9-15-12/h8-11H,6-7H2,1-3H3,(H,14,15)
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0.180n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex


J Med Chem 44: 1666-74 (2001)


BindingDB Entry DOI: 10.7270/Q2WH2QP8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50013847
PNG
(CHEMBL312040 | Etonitazene | {2-[2-(4-Ethoxy-benzy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
PDB

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0.200n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50099622
PNG
(1-Cyclohexylmethyl-3-[2-(1H-imidazol-4-yl)-cyclopr...)
Show SMILES [NH3+]C(CC1CCCCC1)C=CC1CC1c1cnc[nH]1 |w:9.9|
Show InChI InChI=1S/C16H25N3/c17-14(8-12-4-2-1-3-5-12)7-6-13-9-15(13)16-10-18-11-19-16/h6-7,10-15H,1-5,8-9,17H2,(H,18,19)/p+1
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0.400n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex


J Med Chem 44: 1666-74 (2001)


BindingDB Entry DOI: 10.7270/Q2WH2QP8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50071496
PNG
(CHEMBL73053 | N-(4-Chloro-benzyl)-2-[4-(1H-imidazo...)
Show SMILES Clc1ccc(CNC(=N)Cc2ccc(Cc3cnc[nH]3)cc2)cc1
Show InChI InChI=1S/C19H19ClN4/c20-17-7-5-16(6-8-17)11-23-19(21)10-15-3-1-14(2-4-15)9-18-12-22-13-24-18/h1-8,12-13H,9-11H2,(H2,21,23)(H,22,24)
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7n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex


J Med Chem 44: 1666-74 (2001)


BindingDB Entry DOI: 10.7270/Q2WH2QP8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50050183
PNG
((4-Iodo-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)...)
Show SMILES Ic1ccc(CNC(=O)OCCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C14H16IN3O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8H2,(H,16,18)(H,17,19)
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12n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex


J Med Chem 44: 1666-74 (2001)


BindingDB Entry DOI: 10.7270/Q2WH2QP8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50099624
PNG
((4-Chloro-phenyl)-acetic acid 3-(1H-imidazol-4-yl)...)
Show SMILES Clc1ccc(CC(=O)OCCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C14H15ClN2O2/c15-12-5-3-11(4-6-12)8-14(18)19-7-1-2-13-9-16-10-17-13/h3-6,9-10H,1-2,7-8H2,(H,16,17)
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14n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex


J Med Chem 44: 1666-74 (2001)


BindingDB Entry DOI: 10.7270/Q2WH2QP8
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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20n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
PDB

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37n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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143n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244242
PNG
(CHEMBL4082936)
PDB

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188n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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254n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244310
PNG
(CHEMBL4075256)
PDB

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353n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244244
PNG
(CHEMBL4104311)
PDB

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385n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244286
PNG
(CHEMBL4100917)
PDB

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426n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244242
PNG
(CHEMBL4082936)
PDB

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501n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244242
PNG
(CHEMBL4082936)
PDB

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556n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200170
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1
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687n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244302
PNG
(CHEMBL4061358)
PDB

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764n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244254
PNG
(CHEMBL4104374)
PDB

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962n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244245
PNG
(CHEMBL4082785)
PDB

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1.00E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244285
PNG
(CHEMBL4079520)
PDB

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1.90E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244289
PNG
(CHEMBL4086412)
PDB

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1.90E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244270
PNG
(CHEMBL4099175)
PDB

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4.30E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244309
PNG
(CHEMBL4063907)
PDB

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4.70E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244287
PNG
(CHEMBL4085482)
PDB

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4.80E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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6.31E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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6.70E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244253
PNG
(CHEMBL4074747)
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8.90E+3n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244246
PNG
(CHEMBL4095946)
PDB

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1.04E+4n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244288
PNG
(CHEMBL4076334)
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1.44E+4n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50244244
PNG
(CHEMBL4104311)
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1.70E+4n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244311
PNG
(CHEMBL4070526)
PDB

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2.10E+4n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244285
PNG
(CHEMBL4079520)
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5.01E+4n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244285
PNG
(CHEMBL4079520)
PDB

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5.36E+4n/an/an/an/an/an/an/an/a



Julius Maximilian University of W£rzburg

Curated by ChEMBL




J Med Chem 61: 1646-1663 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01760
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85322
PNG
(GlcN-6-P synthase inhibitor, 15 (racemic mixture))
Show SMILES CCN(CC)S(=O)(=O)CCC(N)C(=O)OC
Show InChI InChI=1S/C9H20N2O4S/c1-4-11(5-2)16(13,14)7-6-8(10)9(12)15-3/h8H,4-7,10H2,1-3H3
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6.00E+5n/a 1.60E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85312
PNG
(GlcN-6-P synthase inhibitor, 5 (racemic mixture))
Show SMILES COP(O)(=O)CCC(N)C(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-11-12(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
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9.00E+5n/a 2.00E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85316
PNG
(GlcN-6-P synthase inhibitor, 9 (racemic mixture))
Show SMILES CCN(CC)P(=O)(CCC(N)C(=O)OC)OC
Show InChI InChI=1S/C10H23N2O4P/c1-5-12(6-2)17(14,16-4)8-7-9(11)10(13)15-3/h9H,5-8,11H2,1-4H3
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9.40E+5n/a 3.60E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85311
PNG
(GlcN-6-P synthase inhibitor, 4 (racemic mixture))
Show SMILES COC(=O)C(N)CCP(O)(=O)OC
Show InChI InChI=1S/C6H14NO5P/c1-11-6(8)5(7)3-4-13(9,10)12-2/h5H,3-4,7H2,1-2H3,(H,9,10)
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1.20E+6n/a 2.60E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85315
PNG
(GlcN-6-P synthase inhibitor, 8 (racemic mixture))
Show SMILES COC(=O)C(N)CCP(=O)(OC)N(C)C
Show InChI InChI=1S/C8H19N2O4P/c1-10(2)15(12,14-4)6-5-7(9)8(11)13-3/h7H,5-6,9H2,1-4H3
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1.30E+6n/a 4.40E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85320
PNG
(GlcN-6-P synthase inhibitor, 13 (racemic mixture))
Show SMILES COC(=O)C(N)CCS(C)(=N)=O
Show InChI InChI=1S/C6H15N2O3S/c1-11-6(9)5(7)3-4-12(2,8)10/h5H,3-4,7H2,1-2H3,(H2,8,10)/q-1
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1.50E+6n/a 2.80E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85321
PNG
(GlcN-6-P synthase inhibitor, 14 (racemic mixture))
Show SMILES COC(=O)C(N)CCS(N)(=O)=O
Show InChI InChI=1S/C5H12N2O4S/c1-11-5(8)4(6)2-3-12(7,9)10/h4H,2-3,6H2,1H3,(H2,7,9,10)
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2.80E+6n/a 5.50E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85314
PNG
(GlcN-6-P synthase inhibitor, 7 (racemic mixture))
Show SMILES CCNP(=O)(CCC(N)C(=O)OC)OC
Show InChI InChI=1S/C8H19N2O4P/c1-4-10-15(12,14-3)6-5-7(9)8(11)13-2/h7H,4-6,9H2,1-3H3,(H,10,12)
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4.40E+6n/a 7.80E+6n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM85313
PNG
(GlcN-6-P synthase inhibitor, 6 (racemic mixture))
Show SMILES COC(=O)C(N)CCP(N)(=O)OC
Show InChI InChI=1S/C6H15N2O4P/c1-11-6(9)5(7)3-4-13(8,10)12-2/h5H,3-4,7H2,1-2H3,(H2,8,10)
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1.10E+7n/a 2.50E+7n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Glucosamine-6- Phosphate Synthase


(Candida albicans)
BDBM50004051
PNG
(2-Amino-4-phosphono-butyric acid | 2-Amino-4-phosp...)
Show SMILES NC(CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
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1.20E+7n/a 2.60E+7n/an/an/an/a6.85n/a



Technical University of Gdansk



Assay Description
Two assays of GlcN-6-P synthase activity were used 1)determination of GlcN-6_P formation by the modified Elson-Morgan procedure and 2) continuous qua...


Bioorg Chem 25: 283-296 (1997)


BindingDB Entry DOI: 10.7270/Q2RB7351
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM140389
PNG
(US8912173, 114)
Show SMILES CCCn1cc(cn1)-c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2cccnc2c1 |r|
Show InChI InChI=1/C21H24N4O2/c1-3-7-25-13-17(12-24-25)15-8-19-18(5-4-6-22-19)20(9-15)27-14(2)16-10-21(26)23-11-16/h4-6,8-9,12-14,16H,3,7,10-11H2,1-2H3,(H,23,26)/t14-,16-/s2
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US Patent
n/an/a 0n/an/an/an/a7.5-80



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8912173 (2014)


BindingDB Entry DOI: 10.7270/Q2TX3D3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM140390
PNG
(US8912173, 115)
Show SMILES CC(C)n1cc(cn1)-c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2cccnc2c1 |r|
Show InChI InChI=1/C21H24N4O2/c1-13(2)25-12-17(11-24-25)15-7-19-18(5-4-6-22-19)20(8-15)27-14(3)16-9-21(26)23-10-16/h4-8,11-14,16H,9-10H2,1-3H3,(H,23,26)/t14-,16-/s2
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n/an/a 0n/an/an/an/a7.5-80



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8912173 (2014)


BindingDB Entry DOI: 10.7270/Q2TX3D3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM140325
PNG
(US8912173, 51)
Show SMILES C[C@@H](Oc1cc(cc2ncccc12)-c1ccc(CN(C)C(C)=O)cc1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C25H27N3O3/c1-16(21-13-25(30)27-14-21)31-24-12-20(11-23-22(24)5-4-10-26-23)19-8-6-18(7-9-19)15-28(3)17(2)29/h4-12,16,21H,13-15H2,1-3H3,(H,27,30)/t16-,21-/s2
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n/an/a 0n/an/an/an/a7.5-80



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8912173 (2014)


BindingDB Entry DOI: 10.7270/Q2TX3D3T
More data for this
Ligand-Target Pair
SYK (aa 342-635)


(Homo sapiens (Human))
BDBM311138
PNG
(example 6.09 on page 559 of WO15017610)
Show SMILES C[C@@H](Oc1cc(cn2ncc(C)c12)-c1cnn(c1)C(C)(C)C)[C@H]1CNC(=O)C1 |r|
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10155751 (2018)


BindingDB Entry DOI: 10.7270/Q2PK0J60
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM144560
PNG
(US8969568, 113)
Show SMILES CC[C@@H](Oc1nc(cc2ncccc12)-c1ccc(OC(C)C)c(OC)c1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1/C25H29N3O4/c1-5-21(17-12-24(29)27-14-17)32-25-18-7-6-10-26-20(18)13-19(28-25)16-8-9-22(31-15(2)3)23(11-16)30-4/h6-11,13,15,17,21H,5,12,14H2,1-4H3,(H,27,29)/t17-,21-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US8969568 (2015)


BindingDB Entry DOI: 10.7270/Q2154FRD
More data for this
Ligand-Target Pair
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