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Compile Data Set for Download or QSAR

Found 1695 hits with Last Name = 'maduskuie' and Initial = 'tp'   
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
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227363
PNG
(CHEMBL299837)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)NC3CCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Cl
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0.100n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227366
PNG
(CHEMBL48927)
Show SMILES COCCn1cc(Cc2ccc(cc2OC)C(=O)NS(=O)(=O)c2ccccc2)c2cc(NC(=O)OC3CCCC3)ccc12
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0.200n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227361
PNG
(CHEMBL51585)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
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0.25n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227364
PNG
(CHEMBL299093)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Cl
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0.25n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227355
PNG
(CHEMBL296821)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Br
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227358
PNG
(CHEMBL412056)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227356
PNG
(CHEMBL49944)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Cl
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015528
PNG
(CHEMBL50370 | N-[3-(4-Benzenesulfonylaminocarbonyl...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H33N3O5S/c1-34-20-24(27-19-25(14-15-28(27)34)32-30(35)16-21-8-6-7-9-21)17-22-12-13-23(18-29(22)39-2)31(36)33-40(37,38)26-10-4-3-5-11-26/h3-5,10-15,18-21H,6-9,16-17H2,1-2H3,(H,32,35)(H,33,36)
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227640
PNG
(CHEMBL297952)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Cl
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227642
PNG
(CHEMBL50562)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227365
PNG
(CHEMBL300096)
Show SMILES COc1cc(ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Cl
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50000819
PNG
(2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfony...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C32H35N3O5S/c1-21-8-4-7-11-30(21)41(38,39)34-32(37)24-13-12-23(29(18-24)40-3)17-25-20-35(2)28-15-14-26(19-27(25)28)33-31(36)16-22-9-5-6-10-22/h4,7-8,11-15,18-20,22H,5-6,9-10,16-17H2,1-3H3,(H,33,36)(H,34,37)
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0.5n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227390
PNG
(CHEMBL301616)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Br
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0.5n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015523
PNG
(CHEMBL52492 | N-{4-[5-(3-Cyclopentyl-ureido)-1-pro...)
Show SMILES CCCn1cc(Cc2ccc(cc2OC)C(=O)NS(=O)(=O)c2ccccc2)c2cc(NC(=O)NC3CCCC3)ccc12
Show InChI InChI=1S/C32H36N4O5S/c1-3-17-36-21-24(28-20-26(15-16-29(28)36)34-32(38)33-25-9-7-8-10-25)18-22-13-14-23(19-30(22)41-2)31(37)35-42(39,40)27-11-5-4-6-12-27/h4-6,11-16,19-21,25H,3,7-10,17-18H2,1-2H3,(H,35,37)(H2,33,34,38)
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0.5n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227389
PNG
(CHEMBL51580)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1Cl
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0.700n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227367
PNG
(CHEMBL48435)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
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0.800n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015551
PNG
(CHEMBL301498 | N-{4-[5-(3-Cyclopentyl-ureido)-1-me...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H32N4O5S/c1-34-19-22(26-18-24(14-15-27(26)34)32-30(36)31-23-8-6-7-9-23)16-20-12-13-21(17-28(20)39-2)29(35)33-40(37,38)25-10-4-3-5-11-25/h3-5,10-15,17-19,23H,6-9,16H2,1-2H3,(H,33,35)(H2,31,32,36)
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0.800n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015517
PNG
(2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfony...)
Show SMILES COc1cc(ccc1Cc1c[nH]c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O5S/c1-20-7-3-6-10-29(20)40(37,38)34-31(36)23-12-11-22(28(17-23)39-2)16-24-19-32-27-14-13-25(18-26(24)27)33-30(35)15-21-8-4-5-9-21/h3,6-7,10-14,17-19,21,32H,4-5,8-9,15-16H2,1-2H3,(H,33,35)(H,34,36)
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1n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227638
PNG
(CHEMBL49566)
Show SMILES COc1cc(ccc1Cc1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
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1.40n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015540
PNG
(CHEMBL431348 | N-{4-[5-(3-Cyclopentyl-ureido)-1-me...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H34N4O5S/c1-20-8-4-7-11-29(20)41(38,39)34-30(36)22-13-12-21(28(17-22)40-3)16-23-19-35(2)27-15-14-25(18-26(23)27)33-31(37)32-24-9-5-6-10-24/h4,7-8,11-15,17-19,24H,5-6,9-10,16H2,1-3H3,(H,34,36)(H2,32,33,37)
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1.40n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50009070
PNG
((2S,3R)-3-(2-Carboxy-ethylsulfanyl)-2-hydroxy-3-[2...)
Show SMILES O[C@H]([C@H](SCCC(O)=O)c1ccccc1CCCCCCCCc1ccccc1)C(O)=O
Show InChI InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1
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5n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displasement of [3H]-LTD4 on guinea pig lung parenchymal membranes.


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227354
PNG
(CHEMBL51289)
Show SMILES COc1cc(ccc1Cc1cn(Cc2cccc(c2)C#N)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(C)(=O)=O
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5.60n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227353
PNG
(CHEMBL51239)
Show SMILES COc1cc(ccc1Cc1cn(Cc2cccc(c2)C#N)c2ccc(NC(=O)CC3CCCC3)cc12)C(=O)NS(=O)(=O)C(C)C
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6.80n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062027
PNG
(3-(3-Carbamimidoyl-phenyl)-5-(4-guanidino-phenyl)-...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6](-[#6]-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])-c1cccc(c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C20H25N5O2/c1-27-18(26)12-15(14-3-2-4-16(11-14)19(21)22)8-5-13-6-9-17(10-7-13)25-20(23)24/h2-4,6-7,9-11,15H,5,8,12H2,1H3,(H3,21,22)(H4,23,24,25)
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9n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085511
PNG
(CHEMBL103993 | Cyclic urea 2,4-diazepin-3-one anal...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)Cc2ccccc2)C1=O
Show InChI InChI=1S/C24H31N5O3S/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)33(31,32)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)/p+1
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10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor Xa


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227359
PNG
(CHEMBL51061)
Show SMILES COc1cc(ccc1Cc1cn(Cc2cccc(c2)C#N)c2ccc(NC(=O)CC3CCCC3)cc12)C(O)=O
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10n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085518
PNG
(Cyclic urea 2,4-diazepin-3-one analogue | bis(2,2,...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)Cc2ccccn2)C1=O
Show InChI InChI=1S/C23H30N6O3S/c24-22(25)18-6-5-8-21(16-18)29-13-4-3-12-28(23(29)30)20-9-14-27(15-10-20)33(31,32)17-19-7-1-2-11-26-19/h1-2,5-8,11,16,20H,3-4,9-10,12-15,17H2,(H3,24,25)/p+1
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10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor Xa


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085523
PNG
(Cyclic urea 2,4-diazepin-3-one analogue | bis(2,2,...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(Cc3ccccn3)CC2)C1=O
Show InChI InChI=1S/C23H30N6O/c24-22(25)18-6-5-8-21(16-18)29-13-4-3-12-28(23(29)30)20-9-14-27(15-10-20)17-19-7-1-2-11-26-19/h1-2,5-8,11,16,20H,3-4,9-10,12-15,17H2,(H3,24,25)/p+1
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12n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor Xa


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085509
PNG
(CHEMBL104995 | Cyclic urea 2,4-diazepin-3-one anal...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)c2cccs2)C1=O
Show InChI InChI=1S/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)/p+1
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12n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor Xa


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085519
PNG
(CHEMBL102502 | Cyclic urea 2,4-diazepin-3-one anal...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)/p+1
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24n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor Xa


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50071948
PNG
(CHEMBL314535 | Urea analogue)
Show SMILES C\C(N)=[N+]1/CCC(C1)Oc1ccc(cc1)C(Cc1ccc2ccc(cc2c1)C(N)=[NH2+])C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H4,28,29,31,32)/p+2
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30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of blood coagulation protein factor Xa


Bioorg Med Chem Lett 8: 2705-10 (1999)


BindingDB Entry DOI: 10.7270/Q23R0S13
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062035
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES COC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)
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34n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085515
PNG
(Cyclic urea 2,4-diazepin-3-one analogue | bis(2,2,...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)c2ccccc2N)C1=O
Show InChI InChI=1S/C23H30N6O3S/c24-20-8-1-2-9-21(20)33(31,32)27-14-10-18(11-15-27)28-12-3-4-13-29(23(28)30)19-7-5-6-17(16-19)22(25)26/h1-2,5-9,16,18H,3-4,10-15,24H2,(H3,25,26)/p+1
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34n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor Xa


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015542
PNG
(4-[5-Cyclopentyloxycarbonylamino-1-(2-methoxy-ethy...)
Show SMILES COCCn1cc(Cc2ccc(cc2OC)C(O)=O)c2cc(NC(=O)OC3CCCC3)ccc12
Show InChI InChI=1S/C26H30N2O6/c1-32-12-11-28-16-19(13-17-7-8-18(25(29)30)14-24(17)33-2)22-15-20(9-10-23(22)28)27-26(31)34-21-5-3-4-6-21/h7-10,14-16,21H,3-6,11-13H2,1-2H3,(H,27,31)(H,29,30)
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41n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes.


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062033
PNG
(5-(4-Carbamimidoyl-phenyl)-3-(3-carbamimidoyl-phen...)
Show SMILES CCOC(=O)CC(CCc1ccc(cc1)C(N)=N)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C21H26N4O2/c1-2-27-19(26)13-17(16-4-3-5-18(12-16)21(24)25)11-8-14-6-9-15(10-7-14)20(22)23/h3-7,9-10,12,17H,2,8,11,13H2,1H3,(H3,22,23)(H3,24,25)
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42n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015516
PNG
(4-[6-(2-Cyclopentyl-acetylamino)-indazol-1-ylmethy...)
Show SMILES COc1cc(ccc1Cn1ncc2ccc(NC(=O)CC3CCCC3)cc12)C(O)=O
Show InChI InChI=1S/C23H25N3O4/c1-30-21-11-16(23(28)29)6-7-18(21)14-26-20-12-19(9-8-17(20)13-24-26)25-22(27)10-15-4-2-3-5-15/h6-9,11-13,15H,2-5,10,14H2,1H3,(H,25,27)(H,28,29)
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50n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50085509
PNG
(CHEMBL104995 | Cyclic urea 2,4-diazepin-3-one anal...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)c2cccs2)C1=O
Show InChI InChI=1S/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)/p+1
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52n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227357
PNG
(CHEMBL49981)
Show SMILES COc1cc(ccc1Cc1cn(C2CCCC2)c2ccc(NC(=O)OC3CCCC3)cc12)C(O)=O
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53n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50062038
PNG
(3-(3-Carbamimidoyl-phenyl)-7-(4-guanidino-phenyl)-...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])-c1cccc(c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C22H29N5O2/c1-29-20(28)14-17(16-7-4-8-18(13-16)21(23)24)6-3-2-5-15-9-11-19(12-10-15)27-22(25)26/h4,7-13,17H,2-3,5-6,14H2,1H3,(H3,23,24)(H4,25,26,27)
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57n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of Coagulation factor X


J Med Chem 41: 53-62 (1998)


Article DOI: 10.1021/jm970485a
BindingDB Entry DOI: 10.7270/Q2R49PW5
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227360
PNG
(CHEMBL50364)
Show SMILES COc1cc(ccc1Cc1cn(CC2CC2)c2ccc(NC(=O)OC3CCCC3)cc12)C(O)=O
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57n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50085518
PNG
(Cyclic urea 2,4-diazepin-3-one analogue | bis(2,2,...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)Cc2ccccn2)C1=O
Show InChI InChI=1S/C23H30N6O3S/c24-22(25)18-6-5-8-21(16-18)29-13-4-3-12-28(23(29)30)20-9-14-27(15-10-20)33(31,32)17-19-7-1-2-11-26-19/h1-2,5-8,11,16,20H,3-4,9-10,12-15,17H2,(H3,24,25)/p+1
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57n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50015539
PNG
(4-(5-Cyclopentyloxycarbonylamino-1-propyl-1H-indol...)
Show SMILES CCCn1cc(Cc2ccc(cc2OC)C(O)=O)c2cc(NC(=O)OC3CCCC3)ccc12
Show InChI InChI=1S/C26H30N2O5/c1-3-12-28-16-19(13-17-8-9-18(25(29)30)14-24(17)32-2)22-15-20(10-11-23(22)28)27-26(31)33-21-6-4-5-7-21/h8-11,14-16,21H,3-7,12-13H2,1-2H3,(H,27,31)(H,29,30)
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58n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes.


J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50085519
PNG
(CHEMBL102502 | Cyclic urea 2,4-diazepin-3-one anal...)
Show SMILES NC(=[NH2+])c1cccc(c1)N1CCCCN(C2CCN(CC2)S(=O)(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)/p+1
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60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 301-4 (2000)


BindingDB Entry DOI: 10.7270/Q2639Q7R
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50227391
PNG
(CHEMBL430967)
Show SMILES COc1cc(ccc1Cc1cn(C2CCCC2)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
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67n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL




J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
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