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Compile Data Set for Download or QSAR

Found 15171 hits with Last Name = 'edwards' and Initial = 'j'   
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 H4 receptor


(Homo sapiens (Human))		BDBM50343025
PNG
((R)-4-(3-(methylamino)pyrrolidin-1-yl)-N2-neopenty...)
Show SMILES CN[C@@H]1CCN(C1)c1cc(N)nc(NCC(C)(C)C)c1 |r|
Show InChI InChI=1S/C15H27N5/c1-15(2,3)10-18-14-8-12(7-13(16)19-14)20-6-5-11(9-20)17-4/h7-8,11,17H,5-6,9-10H2,1-4H3,(H3,16,18,19)/t11-/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human histamine H4 receptor

Bioorg Med Chem Lett 21: 3113-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.017
BindingDB Entry DOI: 10.7270/Q24X5845
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374100
PNG
(CHEMBL270011)
Show SMILES C(Cc1ccc(cc1)C1=CC[C@H]2CN(Cc3ccccc3)C[C@@H]12)N1CCCC1 |t:9|
Show InChI InChI=1S/C26H32N2/c1-2-6-22(7-3-1)18-28-19-24-12-13-25(26(24)20-28)23-10-8-21(9-11-23)14-17-27-15-4-5-16-27/h1-3,6-11,13,24,26H,4-5,12,14-20H2/t24-,26+/m0/s1
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 0.0500n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374104
PNG
(CHEMBL255962)
Show SMILES CC1CCCN1CCc1ccc(cc1)C1=CCC2CN(Cc3ccccc3)CC12 |w:17.18,28.30,1.0,t:16|
Show InChI InChI=1S/C27H34N2/c1-21-6-5-16-29(21)17-15-22-9-11-24(12-10-22)26-14-13-25-19-28(20-27(25)26)18-23-7-3-2-4-8-23/h2-4,7-12,14,21,25,27H,5-6,13,15-20H2,1H3
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 0.0500n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50232355
PNG
((3aR,6aR)-2-(cyclopropylmethyl)-6-(4-(2-(pyrrolidi...)
Show SMILES C(Cc1ccc(cc1)C1=CC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCC1 |r,t:9|
Show InChI InChI=1S/C23H32N2/c1-2-13-24(12-1)14-11-18-5-7-20(8-6-18)22-10-9-21-16-25(17-23(21)22)15-19-3-4-19/h5-8,10,19,21,23H,1-4,9,11-17H2/t21-,23+/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane

Bioorg Med Chem Lett 18: 4133-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.086
BindingDB Entry DOI: 10.7270/Q2C82942
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50232355
PNG
((3aR,6aR)-2-(cyclopropylmethyl)-6-(4-(2-(pyrrolidi...)
Show SMILES C(Cc1ccc(cc1)C1=CC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCC1 |r,t:9|
Show InChI InChI=1S/C23H32N2/c1-2-13-24(12-1)14-11-18-5-7-20(8-6-18)22-10-9-21-16-25(17-23(21)22)15-19-3-4-19/h5-8,10,19,21,23H,1-4,9,11-17H2/t21-,23+/m0/s1
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 0.0700n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374110
PNG
(CHEMBL401954)
Show SMILES C(Cc1ccc(cc1)C1=CC[C@H]2CN(C[C@@H]12)C1CCCC1)N1CCCC1 |t:9|
Show InChI InChI=1S/C24H34N2/c1-2-6-22(5-1)26-17-21-11-12-23(24(21)18-26)20-9-7-19(8-10-20)13-16-25-14-3-4-15-25/h7-10,12,21-22,24H,1-6,11,13-18H2/t21-,24+/m0/s1
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 0.0800n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528106
PNG
(N-{[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]meth...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
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 0.100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50232355
PNG
((3aR,6aR)-2-(cyclopropylmethyl)-6-(4-(2-(pyrrolidi...)
Show SMILES C(Cc1ccc(cc1)C1=CC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCC1 |r,t:9|
Show InChI InChI=1S/C23H32N2/c1-2-13-24(12-1)14-11-18-5-7-20(8-6-18)22-10-9-21-16-25(17-23(21)22)15-19-3-4-19/h5-8,10,19,21,23H,1-4,9,11-17H2/t21-,23+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50356873
PNG
(CHEMBL1914541)
Show SMILES CN1CCN(CC1)c1nc(N)nc2c3cc(Cl)ccc3oc12
Show InChI InChI=1S/C15H16ClN5O/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-8-9(16)2-3-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19)
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 0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor

Bioorg Med Chem Lett 21: 6577-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.014
BindingDB Entry DOI: 10.7270/Q2CN749X
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374102
PNG
(CHEMBL402297)
Show SMILES OC[C@@H]1CCCN1CCc1ccc(cc1)C1=CCC2CN(Cc3ccccc3)CC12 |w:18.19,29.31,t:17|
Show InChI InChI=1S/C27H34N2O/c30-20-25-7-4-15-29(25)16-14-21-8-10-23(11-9-21)26-13-12-24-18-28(19-27(24)26)17-22-5-2-1-3-6-22/h1-3,5-6,8-11,13,24-25,27,30H,4,7,12,14-20H2/t24?,25-,27?/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528123
PNG
(N-{[5-chloro-2-(1,2,3,4-tetrazol-1-yl)phenyl]methy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
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 0.160n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM455297
PNG
(US10730874, Compound TABLE II.2 | US11180484, Exam...)
Show SMILES COCc1nn(Cc2ccc(nc2)N2CCCC2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
Show InChI InChI=1S/C25H28FN9O3/c1-37-15-20-19(14-34(30-20)13-17-5-8-23(27-11-17)33-9-3-4-10-33)25(36)28-12-18-21(35-16-29-31-32-35)6-7-22(38-2)24(18)26/h5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H,28,36)
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 0.170n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50361235
PNG
(CHEMBL1934525)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC1CCOCC1 |r|
Show InChI InChI=1S/C25H33NO3S/c1-20-3-2-15-26(20)16-12-21-4-6-23(7-5-21)24-8-10-25(11-9-24)30(27,28)19-22-13-17-29-18-14-22/h4-11,20,22H,2-3,12-19H2,1H3/t20-/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes

Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50352357
PNG
(CHEMBL558655)
Show SMILES CC1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)NCc1ccncc1
Show InChI InChI=1S/C25H29N3O2S/c1-20-3-2-17-28(20)18-14-21-4-6-23(7-5-21)24-8-10-25(11-9-24)31(29,30)27-19-22-12-15-26-16-13-22/h4-13,15-16,20,27H,2-3,14,17-19H2,1H3
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 0.182n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane

J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50343021
PNG
((R)-N2-isobutyl-4-(3-(methylamino)pyrrolidin-1-yl)...)
Show SMILES CN[C@@H]1CCN(C1)c1cc(N)nc(NCC(C)C)c1 |r|
Show InChI InChI=1S/C14H25N5/c1-10(2)8-17-14-7-12(6-13(15)18-14)19-5-4-11(9-19)16-3/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H3,15,17,18)/t11-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human histamine H4 receptor

Bioorg Med Chem Lett 21: 3113-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.017
BindingDB Entry DOI: 10.7270/Q24X5845
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50361237
PNG
(CHEMBL1934527)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC1CCCCO1 |r|
Show InChI InChI=1S/C25H33NO3S/c1-20-5-4-16-26(20)17-15-21-7-9-22(10-8-21)23-11-13-25(14-12-23)30(27,28)19-24-6-2-3-18-29-24/h7-14,20,24H,2-6,15-19H2,1H3/t20-,24?/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes

Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50319300
PNG
(CHEMBL1083162 | N-(2-(1H-imidazol-4-yl)ethyl)-3-(4...)
Show SMILES Cc1cc(OCCCNCCc2cnc[nH]2)ccc1-c1nc2ccc(F)c(C)c2[nH]1
Show InChI InChI=1S/C23H26FN5O/c1-15-12-18(30-11-3-9-25-10-8-17-13-26-14-27-17)4-5-19(15)23-28-21-7-6-20(24)16(2)22(21)29-23/h4-7,12-14,25H,3,8-11H2,1-2H3,(H,26,27)(H,28,29)
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 0.210n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human recombinant histamine H4 receptor

Bioorg Med Chem Lett 20: 3367-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.017
BindingDB Entry DOI: 10.7270/Q23J3D4Z
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528127
PNG
(US11180484, Example 79 | US11180484, Reference Exa...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCCC2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528105
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528131
PNG
(1-{[2-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-5-yl]...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCC(F)(F)C2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374109
PNG
(CHEMBL255840)
Show SMILES CC(C)N1C[C@@H]2CC=C([C@@H]2C1)c1ccc(CCN2CCCC2)cc1 |c:7|
Show InChI InChI=1S/C22H32N2/c1-17(2)24-15-20-9-10-21(22(20)16-24)19-7-5-18(6-8-19)11-14-23-12-3-4-13-23/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m0/s1
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 0.290n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50352358
PNG
(CHEMBL558456)
Show SMILES CC1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C26H30N2O2S/c1-21-6-5-18-28(21)19-17-22-9-11-24(12-10-22)25-13-15-26(16-14-25)31(29,30)27-20-23-7-3-2-4-8-23/h2-4,7-16,21,27H,5-6,17-20H2,1H3
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 0.295n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane

J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374095
PNG
(CHEMBL255752)
Show SMILES C(Cc1ccc(cc1)C1=CCC2CN(Cc3ccccc3)CC12)N1CCCC1 |w:11.12,22.23,t:9|
Show InChI InChI=1S/C26H32N2/c1-2-6-22(7-3-1)18-28-19-24-12-13-25(26(24)20-28)23-10-8-21(9-11-23)14-17-27-15-4-5-16-27/h1-3,6-11,13,24,26H,4-5,12,14-20H2
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 0.300n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50243638
PNG
(1-((3aR,6aR)-6-(4-(2-((R)-2-methylpyrrolidin-1-yl)...)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)C1=CC[C@H]2CN(C[C@@H]12)C(=O)Cc1ccccc1 |r,t:16|
Show InChI InChI=1S/C28H34N2O/c1-21-6-5-16-29(21)17-15-22-9-11-24(12-10-22)26-14-13-25-19-30(20-27(25)26)28(31)18-23-7-3-2-4-8-23/h2-4,7-12,14,21,25,27H,5-6,13,15-20H2,1H3/t21-,25+,27-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane

Bioorg Med Chem Lett 18: 4133-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.086
BindingDB Entry DOI: 10.7270/Q2C82942
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50343018
PNG
(4-(4-methylpiperazin-1-yl)-N2-neopentylpyridine-2,...)
Show SMILES CN1CCN(CC1)c1cc(N)nc(NCC(C)(C)C)c1
Show InChI InChI=1S/C15H27N5/c1-15(2,3)11-17-14-10-12(9-13(16)18-14)20-7-5-19(4)6-8-20/h9-10H,5-8,11H2,1-4H3,(H3,16,17,18)
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 0.300n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human histamine H4 receptor

Bioorg Med Chem Lett 21: 3113-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.017
BindingDB Entry DOI: 10.7270/Q24X5845
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528119
PNG
(N-{[2-fluoro-3-methoxy-6-(1,2,3,4-tetrazol-1-yl)ph...)
Show SMILES COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50356794
PNG
(CHEMBL1914462)
Show SMILES CN1CCN(CC1)c1nc(N)nc2c3cc(Cl)ccc3sc12
Show InChI InChI=1S/C15H16ClN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-8-9(16)2-3-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19)
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 0.300n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor

Bioorg Med Chem Lett 21: 6577-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.014
BindingDB Entry DOI: 10.7270/Q2CN749X
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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 0.300 -56.5n/an/a 5.70n/an/a7.437



Ligand Pharmaceuticals Inc.



Assay Description
The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...

J Med Chem 50: 2486-96 (2007)


Article DOI: 10.1021/jm061329j
BindingDB Entry DOI: 10.7270/Q20R9MNK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))		BDBM50062432
PNG
(5-(3-Chloro-phenyl)-9-fluoro-2,2,4-trimethyl-2,5-d...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4OC(c4cccc(Cl)c4)c3c12 |t:1|
Show InChI InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3
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 0.320n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.

J Med Chem 41: 303-10 (1998)


Article DOI: 10.1021/jm9705770
BindingDB Entry DOI: 10.7270/Q2RV0PC8
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50062443
PNG
(5-(4-Chloro-phenyl)-9-fluoro-2,2,4-trimethyl-2,5-d...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4OC(c4ccc(Cl)cc4)c3c12 |t:1|
Show InChI InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-10-9-18-19-12-17(27)8-11-21(19)29-24(23(18)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3
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 0.320n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.

J Med Chem 41: 303-10 (1998)


Article DOI: 10.1021/jm9705770
BindingDB Entry DOI: 10.7270/Q2RV0PC8
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 |r,t:28|
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand

J Med Chem 46: 4104-12 (2003)


Article DOI: 10.1021/jm020477g
BindingDB Entry DOI: 10.7270/Q2QZ29C6
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50129152
PNG
((6S,8S,10R,14S,15S)-17-Acetyl-6,10-dimethyl-13-(R)...)
Show SMILES C[C@H]1CC2[C@@H]3CC[C@](CC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 |t:28|
Show InChI InChI=1S/C25H36O3/c1-15-12-19-20(23(4)9-6-18(28)13-22(15)23)7-10-24(5)21(19)8-11-25(24,17(3)27)14-16(2)26/h13,15,19-21H,6-12,14H2,1-5H3/t15-,19?,20-,21-,23+,24-,25-/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human progesterone receptor

Bioorg Med Chem Lett 13: 2071-4 (2003)


BindingDB Entry DOI: 10.7270/Q2SX6DSM
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 |r,t:28|
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay

Bioorg Med Chem Lett 8: 3365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2BC402X
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50062444
PNG
(9-Chloro-5-(3-fluoro-phenyl)-2,2,4-trimethyl-2,5-d...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(Cl)ccc4OC(c4cccc(F)c4)c3c12 |t:1|
Show InChI InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-16(26)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-17(27)11-15/h4-13,24,28H,1-3H3
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 0.340n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.

J Med Chem 41: 303-10 (1998)


Article DOI: 10.1021/jm9705770
BindingDB Entry DOI: 10.7270/Q2RV0PC8
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))		BDBM145818
PNG
(US8952177, 174 | US9089569, 174 | US9695149, 174)
Show SMILES Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(O)=O)n(Cc4ccc(cc4F)N4CCC(F)CC4)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C33H35F3N4O3/c1-20-14-28(36)30(37-17-20)19-43-24-8-9-29-31(16-24)40(32(38-29)25-4-2-3-5-26(25)33(41)42)18-21-6-7-23(15-27(21)35)39-12-10-22(34)11-13-39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,41,42)/t25-,26+/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chai...

US Patent US9695149 (2017)


BindingDB Entry DOI: 10.7270/Q2Q52MSC
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))		BDBM145818
PNG
(US8952177, 174 | US9089569, 174 | US9695149, 174)
Show SMILES Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(O)=O)n(Cc4ccc(cc4F)N4CCC(F)CC4)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C33H35F3N4O3/c1-20-14-28(36)30(37-17-20)19-43-24-8-9-29-31(16-24)40(32(38-29)25-4-2-3-5-26(25)33(41)42)18-21-6-7-23(15-27(21)35)39-12-10-22(34)11-13-39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,41,42)/t25-,26+/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chai...

US Patent US9089569 (2015)


BindingDB Entry DOI: 10.7270/Q23X85DB
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))		BDBM145818
PNG
(US8952177, 174 | US9089569, 174 | US9695149, 174)
Show SMILES Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(O)=O)n(Cc4ccc(cc4F)N4CCC(F)CC4)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C33H35F3N4O3/c1-20-14-28(36)30(37-17-20)19-43-24-8-9-29-31(16-24)40(32(38-29)25-4-2-3-5-26(25)33(41)42)18-21-6-7-23(15-27(21)35)39-12-10-22(34)11-13-39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,41,42)/t25-,26+/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-in...

US Patent US8952177 (2015)


BindingDB Entry DOI: 10.7270/Q2G73CFW
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 |r,t:28|
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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 0.340n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.

J Med Chem 41: 303-10 (1998)


Article DOI: 10.1021/jm9705770
BindingDB Entry DOI: 10.7270/Q2RV0PC8
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50062427
PNG
(9-Fluoro-2,2,4-trimethyl-5-m-tolyl-2,5-dihydro-1H-...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4OC(c4cccc(C)c4)c3c12 |t:1|
Show InChI InChI=1S/C26H24FNO/c1-15-6-5-7-17(12-15)25-24-19(20-13-18(27)8-11-22(20)29-25)9-10-21-23(24)16(2)14-26(3,4)28-21/h5-14,25,28H,1-4H3
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 0.370n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.

J Med Chem 41: 303-10 (1998)


Article DOI: 10.1021/jm9705770
BindingDB Entry DOI: 10.7270/Q2RV0PC8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM528127
PNG
(US11180484, Example 79 | US11180484, Reference Exa...)
Show SMILES COCc1nn(Cc2cnc(nc2)N2CCCC2)cc1C(=O)NCc1c(F)c(OC)ccc1-n1cnnn1
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 0.380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 18...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MG7SP5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50243122
PNG
(2-methyl-1-((3aR,6aR)-6-(4-(2-((R)-2-methylpyrroli...)
Show SMILES CC(C)C(=O)N1C[C@@H]2CC=C([C@@H]2C1)c1ccc(CCN2CCC[C@H]2C)cc1 |r,c:9|
Show InChI InChI=1S/C24H34N2O/c1-17(2)24(27)26-15-21-10-11-22(23(21)16-26)20-8-6-19(7-9-20)12-14-25-13-4-5-18(25)3/h6-9,11,17-18,21,23H,4-5,10,12-16H2,1-3H3/t18-,21+,23-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane

Bioorg Med Chem Lett 18: 4133-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.086
BindingDB Entry DOI: 10.7270/Q2C82942
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50243123
PNG
(CHEMBL488464 | cyclopentyl((3aR,6aR)-6-(4-(2-((R)-...)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)C1=CC[C@H]2CN(C[C@@H]12)C(=O)C1CCCC1 |r,t:16|
Show InChI InChI=1S/C26H36N2O/c1-19-5-4-15-27(19)16-14-20-8-10-21(11-9-20)24-13-12-23-17-28(18-25(23)24)26(29)22-6-2-3-7-22/h8-11,13,19,22-23,25H,2-7,12,14-18H2,1H3/t19-,23+,25-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane

Bioorg Med Chem Lett 18: 4133-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.086
BindingDB Entry DOI: 10.7270/Q2C82942
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50065585
PNG
(5-(4-Chloro-3-methyl-phenyl)-9-fluoro-2,2,4-trimet...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4OC(c4ccc(Cl)c(C)c4)c3c12 |t:1,(11.28,-6.52,;12.62,-7.29,;13.95,-8.06,;13.95,-9.6,;13.94,-11.14,;15.28,-8.83,;12.61,-10.37,;11.28,-9.6,;9.94,-10.37,;8.61,-9.57,;8.62,-8.05,;7.29,-7.28,;5.96,-8.06,;4.63,-7.29,;3.29,-8.06,;4.63,-5.74,;5.96,-4.97,;7.29,-5.74,;8.62,-4.95,;9.96,-5.74,;11.3,-4.98,;11.3,-3.44,;12.63,-2.67,;13.96,-3.44,;15.31,-2.68,;13.96,-4.99,;15.29,-5.76,;12.63,-5.75,;9.96,-7.29,;11.28,-8.06,)|
Show InChI InChI=1S/C26H23ClFNO/c1-14-11-16(5-8-20(14)27)25-24-18(19-12-17(28)6-10-22(19)30-25)7-9-21-23(24)15(2)13-26(3,4)29-21/h5-13,25,29H,1-4H3
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 0.400n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells

J Med Chem 41: 2779-85 (1998)


Article DOI: 10.1021/jm980190c
BindingDB Entry DOI: 10.7270/Q2CV4JFM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374098
PNG
(CHEMBL256225)
Show SMILES C(Cc1ccc(cc1)C1=CCC2CN(Cc3ccccc3)CC12)N1CCCCC1 |w:11.11,22.23,t:9|
Show InChI InChI=1S/C27H34N2/c1-3-7-23(8-4-1)19-29-20-25-13-14-26(27(25)21-29)24-11-9-22(10-12-24)15-18-28-16-5-2-6-17-28/h1,3-4,7-12,14,25,27H,2,5-6,13,15-21H2
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Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50374101
PNG
(CHEMBL410623)
Show SMILES C(Cc1ccc(cc1)C1=CCC2CN(CC12)C1CCCC1)N1CCCC1 |w:11.12,15.15,t:9|
Show InChI InChI=1S/C24H34N2/c1-2-6-22(5-1)26-17-21-11-12-23(24(21)18-26)20-9-7-19(8-10-20)13-16-25-14-3-4-15-25/h7-10,12,21-22,24H,1-6,11,13-18H2
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Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex

Bioorg Med Chem Lett 18: 1490-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.059
BindingDB Entry DOI: 10.7270/Q2Q81DZS
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50065585
PNG
(5-(4-Chloro-3-methyl-phenyl)-9-fluoro-2,2,4-trimet...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4OC(c4ccc(Cl)c(C)c4)c3c12 |t:1,(11.28,-6.52,;12.62,-7.29,;13.95,-8.06,;13.95,-9.6,;13.94,-11.14,;15.28,-8.83,;12.61,-10.37,;11.28,-9.6,;9.94,-10.37,;8.61,-9.57,;8.62,-8.05,;7.29,-7.28,;5.96,-8.06,;4.63,-7.29,;3.29,-8.06,;4.63,-5.74,;5.96,-4.97,;7.29,-5.74,;8.62,-4.95,;9.96,-5.74,;11.3,-4.98,;11.3,-3.44,;12.63,-2.67,;13.96,-3.44,;15.31,-2.68,;13.96,-4.99,;15.29,-5.76,;12.63,-5.75,;9.96,-7.29,;11.28,-8.06,)|
Show InChI InChI=1S/C26H23ClFNO/c1-14-11-16(5-8-20(14)27)25-24-18(19-12-17(28)6-10-22(19)30-25)7-9-21-23(24)15(2)13-26(3,4)29-21/h5-13,25,29H,1-4H3
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Ligand Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells

J Med Chem 41: 2779-85 (1998)


Article DOI: 10.1021/jm980190c
BindingDB Entry DOI: 10.7270/Q2CV4JFM
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50315348
PNG
((R)-8-chloro-4-(3-(methylamino)pyrrolidin-1-yl)ben...)
Show SMILES CN[C@@H]1CCN(C1)c1nc(N)nc2c3cc(Cl)ccc3oc12 |r|
Show InChI InChI=1S/C15H16ClN5O/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m1/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from recombinant human histamine H4 receptor

Bioorg Med Chem Lett 21: 6577-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.014
BindingDB Entry DOI: 10.7270/Q2CN749X
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50133141
PNG
(9-Fluoro-2,2,4-trimethyl-5-[1-(3-methyl-pyridin-2-...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4O\C(=C/c4ncccc4C)c3c12 |t:1|
Show InChI InChI=1S/C26H23FN2O/c1-15-6-5-11-28-21(15)13-23-25-18(19-12-17(27)7-10-22(19)30-23)8-9-20-24(25)16(2)14-26(3,4)29-20/h5-14,29H,1-4H3/b23-13-
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 0.420n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand

J Med Chem 46: 4104-12 (2003)


Article DOI: 10.1021/jm020477g
BindingDB Entry DOI: 10.7270/Q2QZ29C6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))		BDBM145820
PNG
(US8952177, 176 | US9089569, 176 | US9695149, 176)
Show SMILES Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(O)=O)n(Cc4ccc(cc4)N4CCC(F)CC4)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C33H36F2N4O3/c1-21-16-28(35)30(36-18-21)20-42-25-10-11-29-31(17-25)39(32(37-29)26-4-2-3-5-27(26)33(40)41)19-22-6-8-24(9-7-22)38-14-12-23(34)13-15-38/h6-11,16-18,23,26-27H,2-5,12-15,19-20H2,1H3,(H,40,41)/t26-,27+/m0/s1
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 0.420n/an/an/an/an/an/an/an/a



JANSSEN PHARMACEUTICA NV

US Patent


Assay Description
The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chai...

US Patent US9695149 (2017)


BindingDB Entry DOI: 10.7270/Q2Q52MSC
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(Homo sapiens (Human))		BDBM145820
PNG
(US8952177, 176 | US9089569, 176 | US9695149, 176)
Show SMILES Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(O)=O)n(Cc4ccc(cc4)N4CCC(F)CC4)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C33H36F2N4O3/c1-21-16-28(35)30(36-18-21)20-42-25-10-11-29-31(17-25)39(32(37-29)26-4-2-3-5-27(26)33(40)41)19-22-6-8-24(9-7-22)38-14-12-23(34)13-15-38/h6-11,16-18,23,26-27H,2-5,12-15,19-20H2,1H3,(H,40,41)/t26-,27+/m0/s1
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Janssen Pharmaceutica NV

US Patent


Assay Description
FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-in...

US Patent US8952177 (2015)


BindingDB Entry DOI: 10.7270/Q2G73CFW
More data for this
Ligand-Target Pair
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