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Compile Data Set for Download or QSAR

Found 347 hits with Last Name = 'burman' 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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412728
PNG
(CHEMBL521523)
Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CC4CCNCC4)c3)ccc2F)CCN1 |r|
Show InChI InChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 5915-8 (2008)


Article DOI: 10.1021/jm800935u
BindingDB Entry DOI: 10.7270/Q21G0NHB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50267614
PNG
(4-[Hydroxy(diphenyl)methyl]-1-{2-[(phenylmethyl)ox...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
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0.0600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M3 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
BindingDB Entry DOI: 10.7270/Q2H131X8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50381654
PNG
(CHEMBL2023764)
Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31-
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M2 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 22: 3366-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50381654
PNG
(CHEMBL2023764)
Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31-
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0.120n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M1 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 22: 3366-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50267573
PNG
(4-[Hydroxy(diphenyl)methyl]-1-[3-(phenyloxy)propyl...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(25-11-4-1-5-12-25,26-13-6-2-7-14-26)28-17-21-30(22-18-28,23-19-28)20-10-24-32-27-15-8-3-9-16-27/h1-9,11-16,31H,10,17-24H2/q+1
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0.130n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M3 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
BindingDB Entry DOI: 10.7270/Q2H131X8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50267614
PNG
(4-[Hydroxy(diphenyl)methyl]-1-{2-[(phenylmethyl)ox...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
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0.150n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M2 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
BindingDB Entry DOI: 10.7270/Q2H131X8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50381654
PNG
(CHEMBL2023764)
Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)|
Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31-
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M3 receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 22: 3366-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50267614
PNG
(4-[Hydroxy(diphenyl)methyl]-1-{2-[(phenylmethyl)ox...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M1 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
BindingDB Entry DOI: 10.7270/Q2H131X8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50345693
PNG
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50345692
PNG
((3-endo)-3-(2,2-Di-2-thienylethenyl)-8,8-dimethyl-...)
Show SMILES [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
Show InChI InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1/t15-,16-/m1/s1
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345692
PNG
((3-endo)-3-(2,2-Di-2-thienylethenyl)-8,8-dimethyl-...)
Show SMILES [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
Show InChI InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1/t15-,16-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50267573
PNG
(4-[Hydroxy(diphenyl)methyl]-1-[3-(phenyloxy)propyl...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(25-11-4-1-5-12-25,26-13-6-2-7-14-26)28-17-21-30(22-18-28,23-19-28)20-10-24-32-27-15-8-3-9-16-27/h1-9,11-16,31H,10,17-24H2/q+1
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0.640n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M1 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
BindingDB Entry DOI: 10.7270/Q2H131X8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50345692
PNG
((3-endo)-3-(2,2-Di-2-thienylethenyl)-8,8-dimethyl-...)
Show SMILES [#6][N+]1([#6])[#6@@H]-2-[#6]-[#6]-[#6@@H]1-[#6]-[#6](-[#6]-2)\[#6]=[#6](/c1cccs1)-c1cccs1 |r,THB:10:8:1:4.5|
Show InChI InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1/t15-,16-/m1/s1
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0.730n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50267573
PNG
(4-[Hydroxy(diphenyl)methyl]-1-[3-(phenyloxy)propyl...)
Show SMILES OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2
Show InChI InChI=1S/C29H34NO2/c31-29(25-11-4-1-5-12-25,26-13-6-2-7-14-26)28-17-21-30(22-18-28,23-19-28)20-10-24-32-27-15-8-3-9-16-27/h1-9,11-16,31H,10,17-24H2/q+1
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0.940n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopalamine from human cloned muscarinic M2 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity...


J Med Chem 52: 2493-505 (2009)


Article DOI: 10.1021/jm801601v
BindingDB Entry DOI: 10.7270/Q2H131X8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 by scintillatio...


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412340
PNG
(CHEMBL540359)
Show SMILES CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1 |r|
Show InChI InChI=1S/C33H40N4O6/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42)/p+1/t27-,30-,37?/m0/s1
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31.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193985
PNG
(3-{[[(2-bromophenyl)amino](cyanoimino)methyl]amino...)
Show SMILES CN(C)S(=O)(=O)c1c(F)ccc(N=C(NC#N)Nc2ccccc2Br)c1O |w:12.11|
Show InChI InChI=1S/C16H15BrFN5O3S/c1-23(2)27(25,26)15-11(18)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-10(12)17/h3-8,24H,1-2H3,(H2,20,21,22)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193979
PNG
(3-{[[(2-bromophenyl)amino](cyanoimino)methyl]amino...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2Br)c1O |w:12.11|
Show InChI InChI=1S/C16H15BrClN5O3S/c1-23(2)27(25,26)15-11(18)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-10(12)17/h3-8,24H,1-2H3,(H2,20,21,22)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193972
PNG
(3-(2-bromophenyl)-2-cyano-1-(2-hydroxy-4-methyl-3-...)
Show SMILES CCC(CC)(NS(=O)(=O)c1c(C)ccc(N=C(NC#N)Nc2ccccc2Br)c1O)N1CCOCC1 |w:15.14|
Show InChI InChI=1S/C24H31BrN6O4S/c1-4-24(5-2,31-12-14-35-15-13-31)30-36(33,34)22-17(3)10-11-20(21(22)32)29-23(27-16-26)28-19-9-7-6-8-18(19)25/h6-11,30,32H,4-5,12-15H2,1-3H3,(H2,27,28,29)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193971
PNG
(3-{[[(2-bromophenyl)amino](cyanoimino)methyl]amino...)
Show SMILES CN(C)S(=O)(=O)c1c(O)c(ccc1C(F)(F)F)N=C(NC#N)Nc1ccccc1Br |w:17.17|
Show InChI InChI=1S/C17H15BrF3N5O3S/c1-26(2)30(28,29)15-10(17(19,20)21)7-8-13(14(15)27)25-16(23-9-22)24-12-6-4-3-5-11(12)18/h3-8,27H,1-2H3,(H2,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50152761
PNG
(3-[3-(2-Bromo-phenyl)-ureido]-6-chloro-2-hydroxy-b...)
Show SMILES NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
Show InChI InChI=1S/C13H11BrClN3O4S/c14-7-3-1-2-4-9(7)17-13(20)18-10-6-5-8(15)12(11(10)19)23(16,21)22/h1-6,19H,(H2,16,21,22)(H2,17,18,20)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells


Bioorg Med Chem Lett 14: 4375-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.097
BindingDB Entry DOI: 10.7270/Q2SQ914M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193980
PNG
(3-{[[(2-bromophenyl)amino](cyanoimino)methyl]amino...)
Show SMILES CN(C)S(=O)(=O)c1c(C)ccc(N=C(NC#N)Nc2ccccc2Br)c1O |w:12.11|
Show InChI InChI=1S/C17H18BrN5O3S/c1-11-8-9-14(15(24)16(11)27(25,26)23(2)3)22-17(20-10-19)21-13-7-5-4-6-12(13)18/h4-9,24H,1-3H3,(H2,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203030
PNG
(3-[4-chloro-3-(4-ethyl-piperazine-1-sulfonyl)-2-hy...)
Show SMILES CCCc1ccccc1Nc1c(Nc2ccc(Cl)c(c2O)S(=O)(=O)N2CCN(CC)CC2)c(=O)c1=O
Show InChI InChI=1S/C25H29ClN4O5S/c1-3-7-16-8-5-6-9-18(16)27-20-21(24(33)23(20)32)28-19-11-10-17(26)25(22(19)31)36(34,35)30-14-12-29(4-2)13-15-30/h5-6,8-11,27-28,31H,3-4,7,12-15H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203016
PNG
(6-chloro-3-(3,4-dioxo-2-(phenylamino)cyclobut-1-en...)
Show SMILES COCCNS(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
Show InChI InChI=1S/C19H18ClN3O6S/c1-29-10-9-21-30(27,28)19-12(20)7-8-13(16(19)24)23-15-14(17(25)18(15)26)22-11-5-3-2-4-6-11/h2-8,21-24H,9-10H2,1H3
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193974
PNG
(6-chloro-3-({(cyanoimino)[(2-fluorophenyl)amino]me...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2F)c1O |w:12.11|
Show InChI InChI=1S/C16H15ClFN5O3S/c1-23(2)27(25,26)15-10(17)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-11(12)18/h3-8,24H,1-2H3,(H2,20,21,22)
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193978
PNG
(3-(2-bromophenyl)-1-[4-chloro-3-({3-[(2R,6S)-2,6-d...)
Show SMILES CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2Br)c1O)N1C[C@H](C)O[C@H](C)C1 |w:15.14|
Show InChI InChI=1S/C25H32BrClN6O4S/c1-5-25(6-2,33-13-16(3)37-17(4)14-33)32-38(35,36)23-19(27)11-12-21(22(23)34)31-24(29-15-28)30-20-10-8-7-9-18(20)26/h7-12,16-17,32,34H,5-6,13-14H2,1-4H3,(H2,29,30,31)/t16-,17+
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193970
PNG
(3-[2-(benzyloxy)phenyl]-1-[4-chloro-3-(dimethylsul...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2OCc2ccccc2)c1O |w:12.11|
Show InChI InChI=1S/C23H22ClN5O4S/c1-29(2)34(31,32)22-17(24)12-13-19(21(22)30)28-23(26-15-25)27-18-10-6-7-11-20(18)33-14-16-8-4-3-5-9-16/h3-13,30H,14H2,1-2H3,(H2,26,27,28)
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345679
PNG
((3-endo)-3-[2-Hydroxy-2,2-bis(2-methylphenyl)ethyl...)
Show SMILES Cc1ccccc1C(O)(CC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1ccccc1C |r,TLB:9:10:17:13.14|
Show InChI InChI=1S/C25H34NO/c1-18-9-5-7-11-23(18)25(27,24-12-8-6-10-19(24)2)17-20-15-21-13-14-22(16-20)26(21,3)4/h5-12,20-22,27H,13-17H2,1-4H3/q+1/t21-,22-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50152759
PNG
(3-[3-(2-Bromo-phenyl)-ureido]-6-chloro-2-hydroxy-b...)
Show SMILES NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
Show InChI InChI=1S/C14H11BrClN3O3/c15-7-3-1-2-4-9(7)18-14(22)19-10-6-5-8(16)11(12(10)20)13(17)21/h1-6,20H,(H2,17,21)(H2,18,19,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells


Bioorg Med Chem Lett 14: 4375-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.097
BindingDB Entry DOI: 10.7270/Q2SQ914M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203007
PNG
(3-(2-bromophenylamino)-4-(4-chloro-2-hydroxy-3-(4-...)
Show SMILES CN1CCCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O
Show InChI InChI=1S/C22H22BrClN4O5S/c1-27-9-4-10-28(12-11-27)34(32,33)22-14(24)7-8-16(19(22)29)26-18-17(20(30)21(18)31)25-15-6-3-2-5-13(15)23/h2-3,5-8,25-26,29H,4,9-12H2,1H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345681
PNG
((3-endo)-1,1-Bis-(3-fluorophenyl)-2-(8,8-dimethyl-...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1cccc(F)c1)c1cccc(F)c1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C23H28F2NO/c1-26(2)21-9-10-22(26)12-16(11-21)15-23(27,17-5-3-7-19(24)13-17)18-6-4-8-20(25)14-18/h3-8,13-14,16,21-22,27H,9-12,15H2,1-2H3/q+1/t21-,22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50152760
PNG
(3-[3-(2-Bromo-phenyl)-ureido]-6-chloro-2-hydroxy-N...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
Show InChI InChI=1S/C15H15BrClN3O4S/c1-20(2)25(23,24)14-10(17)7-8-12(13(14)21)19-15(22)18-11-6-4-3-5-9(11)16/h3-8,21H,1-2H3,(H2,18,19,22)
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells


Bioorg Med Chem Lett 14: 4375-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.097
BindingDB Entry DOI: 10.7270/Q2SQ914M
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193982
PNG
(3-(2-bromophenyl)-2-cyano-1-(2-hydroxy-3-{[3-(morp...)
Show SMILES CCC(CC)(NS(=O)(=O)c1cccc(N=C(NC#N)Nc2ccccc2Br)c1O)N1CCOCC1 |w:14.13|
Show InChI InChI=1S/C23H29BrN6O4S/c1-3-23(4-2,30-12-14-34-15-13-30)29-35(32,33)20-11-7-10-19(21(20)31)28-22(26-16-25)27-18-9-6-5-8-17(18)24/h5-11,29,31H,3-4,12-15H2,1-2H3,(H2,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193981
PNG
(6-chloro-3-[((cyanoimino){[2-(trifluoromethyl)phen...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2C(F)(F)F)c1O |w:12.11|
Show InChI InChI=1S/C17H15ClF3N5O3S/c1-26(2)30(28,29)15-11(18)7-8-13(14(15)27)25-16(23-9-22)24-12-6-4-3-5-10(12)17(19,20)21/h3-8,27H,1-2H3,(H2,23,24,25)
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193977
PNG
(1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2-c2ccccc2)c1O |w:12.11|
Show InChI InChI=1S/C22H20ClN5O3S/c1-28(2)32(30,31)21-17(23)12-13-19(20(21)29)27-22(25-14-24)26-18-11-7-6-10-16(18)15-8-4-3-5-9-15/h3-13,29H,1-2H3,(H2,25,26,27)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203035
PNG
(3-(2-bromo-phenylamino)-4-[4-fluoro-2-hydroxy-3-(4...)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(F)ccc(Nc2c(Nc3ccccc3Br)c(=O)c2=O)c1O
Show InChI InChI=1S/C21H20BrFN4O5S/c1-26-8-10-27(11-9-26)33(31,32)21-13(23)6-7-15(18(21)28)25-17-16(19(29)20(17)30)24-14-5-3-2-4-12(14)22/h2-7,24-25,28H,8-11H2,1H3
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203036
PNG
(6-chloro-3-(3,4-dioxo-2-(phenylamino)cyclobut-1-en...)
Show SMILES NC(=O)c1c(Cl)ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
Show InChI InChI=1S/C17H12ClN3O4/c18-9-6-7-10(14(22)11(9)17(19)25)21-13-12(15(23)16(13)24)20-8-4-2-1-3-5-8/h1-7,20-22H,(H2,19,25)
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193984
PNG
(6-chloro-3-({(cyanoimino)[(2-ethylphenyl)amino]met...)
Show SMILES CCc1ccccc1NC(NC#N)=Nc1ccc(Cl)c(c1O)S(=O)(=O)N(C)C |w:13.14|
Show InChI InChI=1S/C18H20ClN5O3S/c1-4-12-7-5-6-8-14(12)22-18(21-11-20)23-15-10-9-13(19)17(16(15)25)28(26,27)24(2)3/h5-10,25H,4H2,1-3H3,(H2,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203028
PNG
(3-(2-(o-toluidino)-3,4-dioxocyclobut-1-enylamino)-...)
Show SMILES CN(C)S(=O)(=O)c1c(C)ccc(Nc2c(Nc3ccccc3C)c(=O)c2=O)c1O
Show InChI InChI=1S/C20H21N3O5S/c1-11-7-5-6-8-13(11)21-15-16(19(26)18(15)25)22-14-10-9-12(2)20(17(14)24)29(27,28)23(3)4/h5-10,21-22,24H,1-4H3
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50187002
PNG
(4-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-...)
Show SMILES Oc1cc(ccc1Nc1c(Nc2ccccc2)c(=O)c1=O)C#N
Show InChI InChI=1S/C17H11N3O3/c18-9-10-6-7-12(13(21)8-10)20-15-14(16(22)17(15)23)19-11-4-2-1-3-5-11/h1-8,19-21H
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203003
PNG
(4-(2-(2-bromophenylamino)-3,4-dioxocyclobut-1-enyl...)
Show SMILES Oc1cc(ccc1Nc1c(Nc2ccccc2Br)c(=O)c1=O)C#N
Show InChI InChI=1S/C17H10BrN3O3/c18-10-3-1-2-4-11(10)20-14-15(17(24)16(14)23)21-12-6-5-9(8-19)7-13(12)22/h1-7,20-22H
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412344
PNG
(CHEMBL526009)
Show SMILES CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1 |r|
Show InChI InChI=1S/C30H34N4O6/c1-2-40-29(38)22-7-9-23(10-8-22)32-30(39)33-27(17-20-3-11-25(35)12-4-20)28(37)31-24-15-16-34(19-24)18-21-5-13-26(36)14-6-21/h3-14,24,27,35-36H,2,15-19H2,1H3,(H,31,37)(H2,32,33,39)/t24-,27-/m0/s1
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobi...


J Med Chem 51: 4866-9 (2008)


Article DOI: 10.1021/jm800634k
BindingDB Entry DOI: 10.7270/Q2MG7QQS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193973
PNG
((R)-1-(3-(3-(3-(2-bromophenyl)-2-cyanoguanidino)-6...)
Show SMILES CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2Br)c1O)N1CCC[C@@H]1C(O)=O |w:15.14|
Show InChI InChI=1S/C24H28BrClN6O5S/c1-3-24(4-2,32-13-7-10-19(32)22(34)35)31-38(36,37)21-16(26)11-12-18(20(21)33)30-23(28-14-27)29-17-9-6-5-8-15(17)25/h5-6,8-9,11-12,19,31,33H,3-4,7,10,13H2,1-2H3,(H,34,35)(H2,28,29,30)/t19-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193976
PNG
(1-[4-chloro-3-({3-[(2R,6S)-2,6-dimethylmorpholin-4...)
Show SMILES CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2C)c1O)N1C[C@H](C)O[C@H](C)C1 |w:15.14|
Show InChI InChI=1S/C26H35ClN6O4S/c1-6-26(7-2,33-14-18(4)37-19(5)15-33)32-38(35,36)24-20(27)12-13-22(23(24)34)31-25(29-16-28)30-21-11-9-8-10-17(21)3/h8-13,18-19,32,34H,6-7,14-15H2,1-5H3,(H2,29,30,31)/t18-,19+
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50193986
PNG
(6-chloro-3-({(cyanoimino)[(2-methylphenyl)amino]me...)
Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(N=C(NC#N)Nc2ccccc2C)c1O |w:12.11|
Show InChI InChI=1S/C17H18ClN5O3S/c1-11-6-4-5-7-13(11)21-17(20-10-19)22-14-9-8-12(18)16(15(14)24)27(25,26)23(2)3/h4-9,24H,1-3H3,(H2,20,21,22)
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 16: 5513-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.042
BindingDB Entry DOI: 10.7270/Q2NV9HWD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50345689
PNG
((3-endo)-1,1-Bis-(3-thienyl)-2-(8,8-dimethyl-8-azo...)
Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(O)(c1ccsc1)c1ccsc1)C2 |r,THB:9:8:1:4.5|
Show InChI InChI=1S/C19H26NOS2/c1-20(2)17-3-4-18(20)10-14(9-17)11-19(21,15-5-7-22-12-15)16-6-8-23-13-16/h5-8,12-14,17-18,21H,3-4,9-11H2,1-2H3/q+1/t17-,18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR


J Med Chem 52: 5241-52 (2010)


Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50203006
PNG
(3-(4-chloro-2-hydroxy-3-(4-(piperidin-1-yl)piperid...)
Show SMILES Oc1c(Nc2c(Nc3ccccc3)c(=O)c2=O)ccc(Cl)c1S(=O)(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C26H29ClN4O5S/c27-19-9-10-20(29-22-21(24(33)25(22)34)28-17-7-3-1-4-8-17)23(32)26(19)37(35,36)31-15-11-18(12-16-31)30-13-5-2-6-14-30/h1,3-4,7-10,18,28-29,32H,2,5-6,11-16H2
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n/an/a 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells


Bioorg Med Chem Lett 17: 1713-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.067
BindingDB Entry DOI: 10.7270/Q2Z320GC
More data for this
Ligand-Target Pair
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