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Compile Data Set for Download or QSAR

Found 698 hits with Last Name = 'yu' and Initial = 'ss'   
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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against LTA 4 hydrolase in aminopeptidase assay


Bioorg Med Chem Lett 5: 2517-2522 (1995)


Article DOI: 10.1016/0960-894X(95)00441-U
BindingDB Entry DOI: 10.7270/Q2959J1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against LTA 4 hydrolase in epoxide hydrolase assay


Bioorg Med Chem Lett 5: 2517-2522 (1995)


Article DOI: 10.1016/0960-894X(95)00441-U
BindingDB Entry DOI: 10.7270/Q2959J1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LTB4R


(Homo sapiens (Human))
BDBM50284125
PNG
(7-[3-(4-Isopropylcarbamoyl-3-methoxy-2-propyl-phen...)
Show SMILES CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(=O)NC(C)C)c1OC
Show InChI InChI=1S/C30H41NO7/c1-6-9-21-24(14-11-20-12-15-26(30(33)34)38-27(20)21)36-17-8-18-37-25-16-13-23(29(32)31-19(3)4)28(35-5)22(25)10-7-2/h11,13-14,16,19,26H,6-10,12,15,17-18H2,1-5H3,(H,31,32)(H,33,34)
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n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against leukotriene B4 receptor


Bioorg Med Chem Lett 4: 811-816 (1994)


Article DOI: 10.1016/S0960-894X(01)80853-2
BindingDB Entry DOI: 10.7270/Q2DN451X
More data for this
Ligand-Target Pair
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50213060
PNG
(CHEMBL355401 | SC-50135)
Show SMILES CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(=O)N2CCCC2)c1OC
Show InChI InChI=1S/C31H41NO7/c1-4-9-22-25(14-11-21-12-15-27(31(34)35)39-28(21)22)37-19-8-20-38-26-16-13-24(29(36-3)23(26)10-5-2)30(33)32-17-6-7-18-32/h11,13-14,16,27H,4-10,12,15,17-20H2,1-3H3,(H,34,35)
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n/an/a<0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against leukotriene B4 receptor


Bioorg Med Chem Lett 4: 811-816 (1994)


Article DOI: 10.1016/S0960-894X(01)80853-2
BindingDB Entry DOI: 10.7270/Q2DN451X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141329
PNG
(2-Benzenesulfonylamino-3-{4-[3-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H27N5O5S/c32-24(19-6-4-7-21(17-19)30-26-27-14-5-15-28-26)29-20-12-10-18(11-13-20)16-23(25(33)34)31-37(35,36)22-8-2-1-3-9-22/h1-4,6-13,17,23,31H,5,14-16H2,(H,29,32)(H,33,34)(H2,27,28,30)
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141329
PNG
(2-Benzenesulfonylamino-3-{4-[3-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H27N5O5S/c32-24(19-6-4-7-21(17-19)30-26-27-14-5-15-28-26)29-20-12-10-18(11-13-20)16-23(25(33)34)31-37(35,36)22-8-2-1-3-9-22/h1-4,6-13,17,23,31H,5,14-16H2,(H,29,32)(H,33,34)(H2,27,28,30)
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n/an/a 0.120n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50284122
PNG
(7-[3-(4-Dimethylcarbamoyl-3-methoxy-2-propyl-pheno...)
Show SMILES CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(=O)N(C)C)c1OC
Show InChI InChI=1S/C29H39NO7/c1-6-9-20-23(14-11-19-12-15-25(29(32)33)37-26(19)20)35-17-8-18-36-24-16-13-22(28(31)30(3)4)27(34-5)21(24)10-7-2/h11,13-14,16,25H,6-10,12,15,17-18H2,1-5H3,(H,32,33)
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n/an/a 0.150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against leukotriene B4 receptor


Bioorg Med Chem Lett 4: 811-816 (1994)


Article DOI: 10.1016/S0960-894X(01)80853-2
BindingDB Entry DOI: 10.7270/Q2DN451X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141324
PNG
(2-Isopropoxycarbonylamino-3-{2-methoxy-4-[3-(1,4,5...)
Show SMILES COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C25H31N5O6/c1-15(2)36-25(34)30-20(23(32)33)13-16-8-9-19(14-21(16)35-3)28-22(31)17-6-4-7-18(12-17)29-24-26-10-5-11-27-24/h4,6-9,12,14-15,20H,5,10-11,13H2,1-3H3,(H,28,31)(H,30,34)(H,32,33)(H2,26,27,29)
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141309
PNG
(2-Benzenesulfonylamino-3-[4-(3-guanidino-benzoylam...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(CC(NS(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H23N5O5S/c24-23(25)27-18-6-4-5-16(14-18)21(29)26-17-11-9-15(10-12-17)13-20(22(30)31)28-34(32,33)19-7-2-1-3-8-19/h1-12,14,20,28H,13H2,(H,26,29)(H,30,31)(H4,24,25,27)
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141325
PNG
(2-Benzenesulfonylamino-3-{4-[3-(4,5-dihydro-1H-imi...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2cccc(NC3=NCCN3)c2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H25N5O5S/c31-23(18-5-4-6-20(16-18)29-25-26-13-14-27-25)28-19-11-9-17(10-12-19)15-22(24(32)33)30-36(34,35)21-7-2-1-3-8-21/h1-12,16,22,30H,13-15H2,(H,28,31)(H,32,33)(H2,26,27,29)
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n/an/a 0.270n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141356
PNG
(3-{3-Chloro-4-[3-(4,5-dihydro-1H-imidazol-2-ylamin...)
Show SMILES OC(=O)C=Cc1ccc(NC(=O)c2cccc(NC3=NCCN3)c2)c(Cl)c1
Show InChI InChI=1S/C19H17ClN4O3/c20-15-10-12(5-7-17(25)26)4-6-16(15)24-18(27)13-2-1-3-14(11-13)23-19-21-8-9-22-19/h1-7,10-11H,8-9H2,(H,24,27)(H,25,26)(H2,21,22,23)
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n/an/a 0.310n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141355
PNG
(3-[4-(3-Guanidino-benzoylamino)-2-methoxy-phenyl]-...)
Show SMILES COc1cc(NC(=O)c2cccc(c2)N=C(N)N)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C22H27N5O6/c1-12(2)33-22(31)27-17(20(29)30)10-13-7-8-16(11-18(13)32-3)25-19(28)14-5-4-6-15(9-14)26-21(23)24/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
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n/an/a 0.320n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141324
PNG
(2-Isopropoxycarbonylamino-3-{2-methoxy-4-[3-(1,4,5...)
Show SMILES COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C25H31N5O6/c1-15(2)36-25(34)30-20(23(32)33)13-16-8-9-19(14-21(16)35-3)28-22(31)17-6-4-7-18(12-17)29-24-26-10-5-11-27-24/h4,6-9,12,14-15,20H,5,10-11,13H2,1-3H3,(H,28,31)(H,30,34)(H,32,33)(H2,26,27,29)
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n/an/a 0.350n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50141355
PNG
(3-[4-(3-Guanidino-benzoylamino)-2-methoxy-phenyl]-...)
Show SMILES COc1cc(NC(=O)c2cccc(c2)N=C(N)N)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C22H27N5O6/c1-12(2)33-22(31)27-17(20(29)30)10-13-7-8-16(11-18(13)32-3)25-19(28)14-5-4-6-15(9-14)26-21(23)24/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50141324
PNG
(2-Isopropoxycarbonylamino-3-{2-methoxy-4-[3-(1,4,5...)
Show SMILES COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C25H31N5O6/c1-15(2)36-25(34)30-20(23(32)33)13-16-8-9-19(14-21(16)35-3)28-22(31)17-6-4-7-18(12-17)29-24-26-10-5-11-27-24/h4,6-9,12,14-15,20H,5,10-11,13H2,1-3H3,(H,28,31)(H,30,34)(H,32,33)(H2,26,27,29)
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n/an/a 0.410n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141354
PNG
(CHEMBL285192 | {2-Methoxy-4-[3-(1,4,5,6-tetrahydro...)
Show SMILES COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1OCC(O)=O
Show InChI InChI=1S/C20H22N4O5/c1-28-17-11-15(6-7-16(17)29-12-18(25)26)23-19(27)13-4-2-5-14(10-13)24-20-21-8-3-9-22-20/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,27)(H,25,26)(H2,21,22,24)
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n/an/a 0.430n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141319
PNG
(2-(2-Carboxy-vinyl)-5-[3-(1,4,5,6-tetrahydro-pyrim...)
Show SMILES OC(=O)C=Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(O)=O
Show InChI InChI=1S/C21H20N4O5/c26-18(27)8-6-13-5-7-16(12-17(13)20(29)30)24-19(28)14-3-1-4-15(11-14)25-21-22-9-2-10-23-21/h1,3-8,11-12H,2,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25)
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n/an/a 0.450n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141327
PNG
(3-{3-Methyl-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-y...)
Show SMILES Cc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCCN2)c1
Show InChI InChI=1S/C21H22N4O3/c1-14-12-15(7-9-19(26)27)6-8-18(14)25-20(28)16-4-2-5-17(13-16)24-21-22-10-3-11-23-21/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,28)(H,26,27)(H2,22,23,24)
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n/an/a 0.460n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50141334
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropo...)
Show SMILES CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C21H25N5O5/c1-12(2)31-21(30)26-17(19(28)29)10-13-6-8-15(9-7-13)24-18(27)14-4-3-5-16(11-14)25-20(22)23/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,26,30)(H,28,29)(H4,22,23,25)
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n/an/a 0.470n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141343
PNG
(3-{3-Chloro-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-y...)
Show SMILES OC(=O)C=Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)c(Cl)c1
Show InChI InChI=1S/C20H19ClN4O3/c21-16-11-13(6-8-18(26)27)5-7-17(16)25-19(28)14-3-1-4-15(12-14)24-20-22-9-2-10-23-20/h1,3-8,11-12H,2,9-10H2,(H,25,28)(H,26,27)(H2,22,23,24)
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n/an/a 0.480n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141336
PNG
(3-{4-[3-(4,5-Dihydro-1H-imidazol-2-ylamino)-benzoy...)
Show SMILES CCc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCN2)c1
Show InChI InChI=1S/C21H22N4O3/c1-2-15-12-14(7-9-19(26)27)6-8-18(15)25-20(28)16-4-3-5-17(13-16)24-21-22-10-11-23-21/h3-9,12-13H,2,10-11H2,1H3,(H,25,28)(H,26,27)(H2,22,23,24)
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n/an/a 0.490n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116537
PNG
(3-({3-[4-(Biphenyl-4-yloxy)-phenoxy]-propyl}-methy...)
Show SMILES CN(CCCOc1ccc(Oc2ccc(cc2)-c2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C25H27NO4/c1-26(18-16-25(27)28)17-5-19-29-22-12-14-24(15-13-22)30-23-10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,28)
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n/an/a<0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human whole blood LTB-4 production (Leukotriene B-4).


J Med Chem 45: 3482-90 (2002)


Article DOI: 10.1021/jm0200916
BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141333
PNG
(2-tert-Butoxycarbonylamino-3-[4-(3-guanidino-benzo...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C22H27N5O5/c1-22(2,3)32-21(31)27-17(19(29)30)11-13-7-9-15(10-8-13)25-18(28)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
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n/an/a 0.510n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141335
PNG
(3-{3-Ethyl-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-yl...)
Show SMILES CCc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCCN2)c1
Show InChI InChI=1S/C22H24N4O3/c1-2-16-13-15(8-10-20(27)28)7-9-19(16)26-21(29)17-5-3-6-18(14-17)25-22-23-11-4-12-24-22/h3,5-10,13-14H,2,4,11-12H2,1H3,(H,26,29)(H,27,28)(H2,23,24,25)
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n/an/a 0.530n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141310
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-methanes...)
Show SMILES CS(=O)(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C18H21N5O5S/c1-29(27,28)23-15(17(25)26)9-11-5-7-13(8-6-11)21-16(24)12-3-2-4-14(10-12)22-18(19)20/h2-8,10,15,23H,9H2,1H3,(H,21,24)(H,25,26)(H4,19,20,22)
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n/an/a 0.630n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141309
PNG
(2-Benzenesulfonylamino-3-[4-(3-guanidino-benzoylam...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(CC(NS(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H23N5O5S/c24-23(25)27-18-6-4-5-16(14-18)21(29)26-17-11-9-15(10-12-17)13-20(22(30)31)28-34(32,33)19-7-2-1-3-8-19/h1-12,14,20,28H,13H2,(H,26,29)(H,30,31)(H4,24,25,27)
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n/an/a 0.630n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50141324
PNG
(2-Isopropoxycarbonylamino-3-{2-methoxy-4-[3-(1,4,5...)
Show SMILES COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C25H31N5O6/c1-15(2)36-25(34)30-20(23(32)33)13-16-8-9-19(14-21(16)35-3)28-22(31)17-6-4-7-18(12-17)29-24-26-10-5-11-27-24/h4,6-9,12,14-15,20H,5,10-11,13H2,1-3H3,(H,28,31)(H,30,34)(H,32,33)(H2,26,27,29)
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n/an/a 0.680n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50141309
PNG
(2-Benzenesulfonylamino-3-[4-(3-guanidino-benzoylam...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(CC(NS(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H23N5O5S/c24-23(25)27-18-6-4-5-16(14-18)21(29)26-17-11-9-15(10-12-17)13-20(22(30)31)28-34(32,33)19-7-2-1-3-8-19/h1-12,14,20,28H,13H2,(H,26,29)(H,30,31)(H4,24,25,27)
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n/an/a 0.710n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50141334
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropo...)
Show SMILES CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C21H25N5O5/c1-12(2)31-21(30)26-17(19(28)29)10-13-6-8-15(9-7-13)24-18(27)14-4-3-5-16(11-14)25-20(22)23/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,26,30)(H,28,29)(H4,22,23,25)
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n/an/a 0.760n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141334
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropo...)
Show SMILES CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C21H25N5O5/c1-12(2)31-21(30)26-17(19(28)29)10-13-6-8-15(9-7-13)24-18(27)14-4-3-5-16(11-14)25-20(22)23/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,26,30)(H,28,29)(H4,22,23,25)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50284123
PNG
(7-[3-(3-Methoxy-4-methylcarbamoyl-2-propyl-phenoxy...)
Show SMILES CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(=O)NC)c1OC
Show InChI InChI=1S/C28H37NO7/c1-5-8-19-22(13-10-18-11-14-24(28(31)32)36-25(18)19)34-16-7-17-35-23-15-12-21(27(30)29-3)26(33-4)20(23)9-6-2/h10,12-13,15,24H,5-9,11,14,16-17H2,1-4H3,(H,29,30)(H,31,32)
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n/an/a 0.850n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against leukotriene B4 receptor


Bioorg Med Chem Lett 4: 811-816 (1994)


Article DOI: 10.1016/S0960-894X(01)80853-2
BindingDB Entry DOI: 10.7270/Q2DN451X
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50141313
PNG
(2-Isopropoxycarbonylamino-3-{4-[3-(5-oxo-4,5-dihyd...)
Show SMILES CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(Nc3nc(O)c[nH]3)c2)cc1)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-13(2)34-23(33)27-18(21(31)32)10-14-6-8-16(9-7-14)25-20(30)15-4-3-5-17(11-15)26-22-24-12-19(29)28-22/h3-9,11-13,18,29H,10H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)(H2,24,26,28)
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n/an/a 0.890n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141313
PNG
(2-Isopropoxycarbonylamino-3-{4-[3-(5-oxo-4,5-dihyd...)
Show SMILES CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(Nc3nc(O)c[nH]3)c2)cc1)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-13(2)34-23(33)27-18(21(31)32)10-14-6-8-16(9-7-14)25-20(30)15-4-3-5-17(11-15)26-22-24-12-19(29)28-22/h3-9,11-13,18,29H,10H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)(H2,24,26,28)
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n/an/a 0.940n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50141329
PNG
(2-Benzenesulfonylamino-3-{4-[3-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H27N5O5S/c32-24(19-6-4-7-21(17-19)30-26-27-14-5-15-28-26)29-20-12-10-18(11-13-20)16-23(25(33)34)31-37(35,36)22-8-2-1-3-9-22/h1-4,6-13,17,23,31H,5,14-16H2,(H,29,32)(H,33,34)(H2,27,28,30)
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n/an/a 0.960n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141310
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-methanes...)
Show SMILES CS(=O)(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C18H21N5O5S/c1-29(27,28)23-15(17(25)26)9-11-5-7-13(8-6-11)21-16(24)12-3-2-4-14(10-12)22-18(19)20/h2-8,10,15,23H,9H2,1H3,(H,21,24)(H,25,26)(H4,19,20,22)
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n/an/a 0.980n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116563
PNG
(CHEMBL323686 | N-(3-{[3-(4-Benzyl-phenoxy)-propyl]...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H30N2O4S/c1-28(19-17-26(29)27-33(30,31)25-11-6-3-7-12-25)18-8-20-32-24-15-13-23(14-16-24)21-22-9-4-2-5-10-22/h2-7,9-16H,8,17-21H2,1H3,(H,27,29)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).


J Med Chem 45: 3482-90 (2002)


Article DOI: 10.1021/jm0200916
BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50141333
PNG
(2-tert-Butoxycarbonylamino-3-[4-(3-guanidino-benzo...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(c2)N=C(N)N)cc1)C(O)=O
Show InChI InChI=1S/C22H27N5O5/c1-22(2,3)32-21(31)27-17(19(29)30)11-13-7-9-15(10-8-13)25-18(28)14-5-4-6-16(12-14)26-20(23)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50001610
PNG
(7-[3-(4-Acetyl-3-methoxy-2-propyl-phenoxy)-propoxy...)
Show SMILES CCCc1c(OCCCOc2ccc3CCC(Oc3c2CCC)C(O)=O)ccc(C(C)=O)c1OC
Show InChI InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against leukotriene B4 receptor


Bioorg Med Chem Lett 4: 811-816 (1994)


Article DOI: 10.1016/S0960-894X(01)80853-2
BindingDB Entry DOI: 10.7270/Q2DN451X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141355
PNG
(3-[4-(3-Guanidino-benzoylamino)-2-methoxy-phenyl]-...)
Show SMILES COc1cc(NC(=O)c2cccc(c2)N=C(N)N)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C22H27N5O6/c1-12(2)33-22(31)27-17(20(29)30)10-13-7-8-16(11-18(13)32-3)25-19(28)14-5-4-6-15(9-14)26-21(23)24/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50141355
PNG
(3-[4-(3-Guanidino-benzoylamino)-2-methoxy-phenyl]-...)
Show SMILES COc1cc(NC(=O)c2cccc(c2)N=C(N)N)ccc1CC(NC(=O)OC(C)C)C(O)=O
Show InChI InChI=1S/C22H27N5O6/c1-12(2)33-22(31)27-17(20(29)30)10-13-7-8-16(11-18(13)32-3)25-19(28)14-5-4-6-15(9-14)26-21(23)24/h4-9,11-12,17H,10H2,1-3H3,(H,25,28)(H,27,31)(H,29,30)(H4,23,24,26)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141347
PNG
(2-(2-Carboxy-vinyl)-5-(3-guanidino-benzoylamino)-b...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(C=CC(O)=O)c(c1)C(O)=O
Show InChI InChI=1S/C18H16N4O5/c19-18(20)22-12-3-1-2-11(8-12)16(25)21-13-6-4-10(5-7-15(23)24)14(9-13)17(26)27/h1-9H,(H,21,25)(H,23,24)(H,26,27)(H4,19,20,22)
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116562
PNG
(CHEMBL117549 | [4-(4-Benzyl-phenoxy)-butylamino]-a...)
Show SMILES OC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C19H23NO3/c21-19(22)15-20-12-4-5-13-23-18-10-8-17(9-11-18)14-16-6-2-1-3-7-16/h1-3,6-11,20H,4-5,12-15H2,(H,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).


J Med Chem 45: 3482-90 (2002)


Article DOI: 10.1021/jm0200916
BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116554
PNG
(CHEMBL119683 | N-(3-{[3-(4-Benzyl-phenoxy)-propyl]...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(C)(=O)=O
Show InChI InChI=1S/C21H28N2O4S/c1-23(15-13-21(24)22-28(2,25)26)14-6-16-27-20-11-9-19(10-12-20)17-18-7-4-3-5-8-18/h3-5,7-12H,6,13-17H2,1-2H3,(H,22,24)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).


J Med Chem 45: 3482-90 (2002)


Article DOI: 10.1021/jm0200916
BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141313
PNG
(2-Isopropoxycarbonylamino-3-{4-[3-(5-oxo-4,5-dihyd...)
Show SMILES CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(Nc3nc(O)c[nH]3)c2)cc1)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-13(2)34-23(33)27-18(21(31)32)10-14-6-8-16(9-7-14)25-20(30)15-4-3-5-17(11-15)26-22-24-12-19(29)28-22/h3-9,11-13,18,29H,10H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)(H2,24,26,28)
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141354
PNG
(CHEMBL285192 | {2-Methoxy-4-[3-(1,4,5,6-tetrahydro...)
Show SMILES COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1OCC(O)=O
Show InChI InChI=1S/C20H22N4O5/c1-28-17-11-15(6-7-16(17)29-12-18(25)26)23-19(27)13-4-2-5-14(10-13)24-20-21-8-3-9-22-20/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,27)(H,25,26)(H2,21,22,24)
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141343
PNG
(3-{3-Chloro-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-y...)
Show SMILES OC(=O)C=Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)c(Cl)c1
Show InChI InChI=1S/C20H19ClN4O3/c21-16-11-13(6-8-18(26)27)5-7-17(16)25-19(28)14-3-1-4-15(12-14)24-20-22-9-2-10-23-20/h1,3-8,11-12H,2,9-10H2,(H,25,28)(H,26,27)(H2,22,23,24)
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057581
PNG
(4-(4-Fluoro-5-phenyl-3-trifluoromethyl-pyrazol-1-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(c(F)c1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H11F4N3O2S/c17-13-14(10-4-2-1-3-5-10)23(22-15(13)16(18,19)20)11-6-8-12(9-7-11)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 1.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141327
PNG
(3-{3-Methyl-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-y...)
Show SMILES Cc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCCN2)c1
Show InChI InChI=1S/C21H22N4O3/c1-14-12-15(7-9-19(26)27)6-8-18(14)25-20(28)16-4-2-5-17(13-16)24-21-22-10-3-11-23-21/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,28)(H,26,27)(H2,22,23,24)
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141322
PNG
(3-{4-[3-(1,4,5,6-Tetrahydro-pyrimidin-2-ylamino)-b...)
Show SMILES OC(=O)C=Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1
Show InChI InChI=1S/C20H20N4O3/c25-18(26)10-7-14-5-8-16(9-6-14)23-19(27)15-3-1-4-17(13-15)24-20-21-11-2-12-22-20/h1,3-10,13H,2,11-12H2,(H,23,27)(H,25,26)(H2,21,22,24)
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta5 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50141322
PNG
(3-{4-[3-(1,4,5,6-Tetrahydro-pyrimidin-2-ylamino)-b...)
Show SMILES OC(=O)C=Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1
Show InChI InChI=1S/C20H20N4O3/c25-18(26)10-7-14-5-8-16(9-6-14)23-19(27)15-3-1-4-17(13-15)24-20-21-11-2-12-22-20/h1,3-10,13H,2,11-12H2,(H,23,27)(H,25,26)(H2,21,22,24)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
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