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PubMed code 12643914

Compile data set for download or QSAR
Found 40 hits of Enzyme Inhibition Constant Data   
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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125304
PNG
((S)-2-((S)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)C(O)=O)cc1
Show InChI InChI=1S/C29H37N3O6S/c1-4-14-30-27(36)31-23-7-5-6-21(16-23)20-10-8-19(9-11-20)15-24(26(34)35)32-39(37,38)18-29-13-12-22(17-25(29)33)28(29,2)3/h5-11,16,22,24,32H,4,12-15,17-18H2,1-3H3,(H,34,35)(H2,30,31,36)/t22?,24-,29+/m0/s1
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1n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125289
PNG
((S)-3-[3'-(3-Cyclopropyl-ureido)-biphenyl-4-yl]-2-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NC2CC2)c1)C(O)=O
Show InChI InChI=1S/C28H31N3O5S/c1-17-13-18(2)26(19(3)14-17)37(35,36)31-25(27(32)33)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)30-28(34)29-23-11-12-23/h4-10,13-14,16,23,25,31H,11-12,15H2,1-3H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125305
PNG
((S)-3-[3'-(3-Propyl-ureido)-biphenyl-4-yl]-2-(2,4,...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C28H33N3O5S/c1-5-13-29-28(34)30-24-8-6-7-23(17-24)22-11-9-21(10-12-22)16-25(27(32)33)31-37(35,36)26-19(3)14-18(2)15-20(26)4/h6-12,14-15,17,25,31H,5,13,16H2,1-4H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125309
PNG
((S)-3-[3'-(3-Propyl-ureido)-biphenyl-4-yloxy]-2-(2...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(OC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C28H33N3O6S/c1-5-13-29-28(34)30-23-8-6-7-22(16-23)21-9-11-24(12-10-21)37-17-25(27(32)33)31-38(35,36)26-19(3)14-18(2)15-20(26)4/h6-12,14-16,25,31H,5,13,17H2,1-4H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125312
PNG
((S)-3-{3'-[3-(2-Trifluoromethylsulfanyl-ethyl)-ure...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCCSC(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C28H30F3N3O5S2/c1-17-13-18(2)25(19(3)14-17)41(38,39)34-24(26(35)36)15-20-7-9-21(10-8-20)22-5-4-6-23(16-22)33-27(37)32-11-12-40-28(29,30)31/h4-10,13-14,16,24,34H,11-12,15H2,1-3H3,(H,35,36)(H2,32,33,37)/t24-/m0/s1
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8n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125310
PNG
((S)-3-[3'-(3-Isobutyl-ureido)-biphenyl-4-yl]-2-(2,...)
Show SMILES CC(C)CNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C29H35N3O5S/c1-18(2)17-30-29(35)31-25-8-6-7-24(16-25)23-11-9-22(10-12-23)15-26(28(33)34)32-38(36,37)27-20(4)13-19(3)14-21(27)5/h6-14,16,18,26,32H,15,17H2,1-5H3,(H,33,34)(H2,30,31,35)/t26-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125298
PNG
((S)-3-[3'-(3-Cyclopropyl-ureido)-4'-methyl-bipheny...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(C)c(NC(=O)NC2CC2)c1)C(O)=O
Show InChI InChI=1S/C29H33N3O5S/c1-17-13-19(3)27(20(4)14-17)38(36,37)32-26(28(33)34)15-21-6-9-22(10-7-21)23-8-5-18(2)25(16-23)31-29(35)30-24-11-12-24/h5-10,13-14,16,24,26,32H,11-12,15H2,1-4H3,(H,33,34)(H2,30,31,35)/t26-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125297
PNG
((S)-3-(3'-Guanidino-biphenyl-4-yl)-2-(2,4,6-trimet...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)N=C(N)N)C(O)=O
Show InChI InChI=1S/C25H28N4O4S/c1-15-11-16(2)23(17(3)12-15)34(32,33)29-22(24(30)31)13-18-7-9-19(10-8-18)20-5-4-6-21(14-20)28-25(26)27/h4-12,14,22,29H,13H2,1-3H3,(H,30,31)(H4,26,27,28)/t22-/m0/s1
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11n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125295
PNG
((S)-3-[3'-(3-Isopropyl-ureido)-biphenyl-4-yl]-2-(2...)
Show SMILES CC(C)NC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C28H33N3O5S/c1-17(2)29-28(34)30-24-8-6-7-23(16-24)22-11-9-21(10-12-22)15-25(27(32)33)31-37(35,36)26-19(4)13-18(3)14-20(26)5/h6-14,16-17,25,31H,15H2,1-5H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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14n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125301
PNG
((S)-3-{3'-[3-(2,2,2-Trifluoro-ethyl)-ureido]-biphe...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCC(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C27H28F3N3O5S/c1-16-11-17(2)24(18(3)12-16)39(37,38)33-23(25(34)35)13-19-7-9-20(10-8-19)21-5-4-6-22(14-21)32-26(36)31-15-27(28,29)30/h4-12,14,23,33H,13,15H2,1-3H3,(H,34,35)(H2,31,32,36)/t23-/m0/s1
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20n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125314
PNG
(2-{3'-[3-(1H-Benzoimidazol-2-yl)-ureido]-biphenyl-...)
Show SMILES OC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C29H25N5O5S/c35-27(36)26(16-19-8-2-1-3-9-19)34-40(38,39)23-13-7-11-21(18-23)20-10-6-12-22(17-20)30-29(37)33-28-31-24-14-4-5-15-25(24)32-28/h1-15,17-18,26,34H,16H2,(H,35,36)(H3,30,31,32,33,37)
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30n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125294
PNG
((S)-3-[3'-(3-Benzyl-ureido)-biphenyl-4-yl]-2-(2,4,...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCc2ccccc2)c1)C(O)=O
Show InChI InChI=1S/C32H33N3O5S/c1-21-16-22(2)30(23(3)17-21)41(39,40)35-29(31(36)37)18-24-12-14-26(15-13-24)27-10-7-11-28(19-27)34-32(38)33-20-25-8-5-4-6-9-25/h4-17,19,29,35H,18,20H2,1-3H3,(H,36,37)(H2,33,34,38)/t29-/m0/s1
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60n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125284
PNG
((S)-3-[3'-(3-Propyl-ureido)-biphenyl-4-yl]-2-(tolu...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2ccccc2C)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O5S/c1-3-15-27-26(32)28-22-9-6-8-21(17-22)20-13-11-19(12-14-20)16-23(25(30)31)29-35(33,34)24-10-5-4-7-18(24)2/h4-14,17,23,29H,3,15-16H2,1-2H3,(H,30,31)(H2,27,28,32)/t23-/m0/s1
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70n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125302
PNG
((S)-3-[3'-(3-sec-Butyl-ureido)-biphenyl-4-yl]-2-(2...)
Show SMILES CCC(C)NC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C29H35N3O5S/c1-6-21(5)30-29(35)31-25-9-7-8-24(17-25)23-12-10-22(11-13-23)16-26(28(33)34)32-38(36,37)27-19(3)14-18(2)15-20(27)4/h7-15,17,21,26,32H,6,16H2,1-5H3,(H,33,34)(H2,30,31,35)/t21?,26-/m0/s1
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74n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125318
PNG
((S)-2-Methanesulfonylamino-3-[3'-(3-propyl-ureido)...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C20H25N3O5S/c1-3-11-21-20(26)22-17-6-4-5-16(13-17)15-9-7-14(8-10-15)12-18(19(24)25)23-29(2,27)28/h4-10,13,18,23H,3,11-12H2,1-2H3,(H,24,25)(H2,21,22,26)/t18-/m0/s1
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75n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125286
PNG
((S)-3-{3'-[3-(2,2,3,3,3-Pentafluoro-propyl)-ureido...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCC(F)(F)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C28H28F5N3O5S/c1-16-11-17(2)24(18(3)12-16)42(40,41)36-23(25(37)38)13-19-7-9-20(10-8-19)21-5-4-6-22(14-21)35-26(39)34-15-27(29,30)28(31,32)33/h4-12,14,23,36H,13,15H2,1-3H3,(H,37,38)(H2,34,35,39)/t23-/m0/s1
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80n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125308
PNG
((S)-2-(2,4,6-Trimethyl-benzenesulfonylamino)-3-(3'...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(N)=O)c1)C(O)=O
Show InChI InChI=1S/C25H27N3O5S/c1-15-11-16(2)23(17(3)12-15)34(32,33)28-22(24(29)30)13-18-7-9-19(10-8-18)20-5-4-6-21(14-20)27-25(26)31/h4-12,14,22,28H,13H2,1-3H3,(H,29,30)(H3,26,27,31)/t22-/m0/s1
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80n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125290
PNG
((S)-3-[3'-(3-Cyclopentyl-ureido)-4'-methyl-bipheny...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(C)c(NC(=O)NC2CCCC2)c1)C(O)=O
Show InChI InChI=1S/C31H37N3O5S/c1-19-15-21(3)29(22(4)16-19)40(38,39)34-28(30(35)36)17-23-10-13-24(14-11-23)25-12-9-20(2)27(18-25)33-31(37)32-26-7-5-6-8-26/h9-16,18,26,28,34H,5-8,17H2,1-4H3,(H,35,36)(H2,32,33,37)/t28-/m0/s1
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100n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125317
PNG
((S)-2-(4-Chloro-2-trifluoromethyl-benzenesulfonyla...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C26H25ClF3N3O5S/c1-2-12-31-25(36)32-20-5-3-4-18(14-20)17-8-6-16(7-9-17)13-22(24(34)35)33-39(37,38)23-11-10-19(27)15-21(23)26(28,29)30/h3-11,14-15,22,33H,2,12-13H2,1H3,(H,34,35)(H2,31,32,36)/t22-/m0/s1
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100n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125311
PNG
((S)-2-Ethoxycarbonylamino-3-[3'-(3-propyl-ureido)-...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)OCC)C(O)=O)cc1
Show InChI InChI=1S/C22H27N3O5/c1-3-12-23-21(28)24-18-7-5-6-17(14-18)16-10-8-15(9-11-16)13-19(20(26)27)25-22(29)30-4-2/h5-11,14,19H,3-4,12-13H2,1-2H3,(H,25,29)(H,26,27)(H2,23,24,28)/t19-/m0/s1
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120n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125322
PNG
((S)-3-[3'-(3-Methyl-ureido)-biphenyl-4-yl]-2-(2,4,...)
Show SMILES CNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O5S/c1-16-12-17(2)24(18(3)13-16)35(33,34)29-23(25(30)31)14-19-8-10-20(11-9-19)21-6-5-7-22(15-21)28-26(32)27-4/h5-13,15,23,29H,14H2,1-4H3,(H,30,31)(H2,27,28,32)/t23-/m0/s1
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160n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125306
PNG
((S)-2-(2,3-Dichloro-benzenesulfonylamino)-3-[3'-(3...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2cccc(Cl)c2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H25Cl2N3O5S/c1-2-13-28-25(33)29-19-6-3-5-18(15-19)17-11-9-16(10-12-17)14-21(24(31)32)30-36(34,35)22-8-4-7-20(26)23(22)27/h3-12,15,21,30H,2,13-14H2,1H3,(H,31,32)(H2,28,29,33)/t21-/m0/s1
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170n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125299
PNG
((S)-2-Cyclopentyloxycarbonylamino-3-[3'-(3-propyl-...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)OC2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C25H31N3O5/c1-2-14-26-24(31)27-20-7-5-6-19(16-20)18-12-10-17(11-13-18)15-22(23(29)30)28-25(32)33-21-8-3-4-9-21/h5-7,10-13,16,21-22H,2-4,8-9,14-15H2,1H3,(H,28,32)(H,29,30)(H2,26,27,31)/t22-/m0/s1
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210n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125313
PNG
((S)-2-Phenylmethanesulfonylamino-3-[3'-(3-propyl-u...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O5S/c1-2-15-27-26(32)28-23-10-6-9-22(17-23)21-13-11-19(12-14-21)16-24(25(30)31)29-35(33,34)18-20-7-4-3-5-8-20/h3-14,17,24,29H,2,15-16,18H2,1H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
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300n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125321
PNG
((S)-2-(4-Methoxy-phenoxycarbonylamino)-3-[3'-(3-pr...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)Oc2ccc(OC)cc2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O6/c1-3-15-28-26(33)29-21-6-4-5-20(17-21)19-9-7-18(8-10-19)16-24(25(31)32)30-27(34)36-23-13-11-22(35-2)12-14-23/h4-14,17,24H,3,15-16H2,1-2H3,(H,30,34)(H,31,32)(H2,28,29,33)/t24-/m0/s1
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300n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125287
PNG
((S)-2-(2,5-Dimethoxy-benzenesulfonylamino)-3-[3'-(...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2cc(OC)ccc2OC)C(O)=O)cc1
Show InChI InChI=1S/C27H31N3O7S/c1-4-14-28-27(33)29-21-7-5-6-20(16-21)19-10-8-18(9-11-19)15-23(26(31)32)30-38(34,35)25-17-22(36-2)12-13-24(25)37-3/h5-13,16-17,23,30H,4,14-15H2,1-3H3,(H,31,32)(H2,28,29,33)/t23-/m0/s1
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500n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125292
PNG
((S)-3-[3'-(3-Propyl-ureido)-biphenyl-4-yl]-2-ureid...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(N)=O)C(O)=O)cc1
Show InChI InChI=1S/C20H24N4O4/c1-2-10-22-20(28)23-16-5-3-4-15(12-16)14-8-6-13(7-9-14)11-17(18(25)26)24-19(21)27/h3-9,12,17H,2,10-11H2,1H3,(H,25,26)(H3,21,24,27)(H2,22,23,28)/t17-/m0/s1
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560n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125300
PNG
((S)-2-(3,4-Dimethoxy-benzenesulfonylamino)-3-[3'-(...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2ccc(OC)c(OC)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H31N3O7S/c1-4-14-28-27(33)29-21-7-5-6-20(16-21)19-10-8-18(9-11-19)15-23(26(31)32)30-38(34,35)22-12-13-24(36-2)25(17-22)37-3/h5-13,16-17,23,30H,4,14-15H2,1-3H3,(H,31,32)(H2,28,29,33)/t23-/m0/s1
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750n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125296
PNG
((S)-2-(2,2-Dimethyl-propoxycarbonylamino)-3-[3'-(3...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)OCC(C)(C)C)C(O)=O)cc1
Show InChI InChI=1S/C25H33N3O5/c1-5-13-26-23(31)27-20-8-6-7-19(15-20)18-11-9-17(10-12-18)14-21(22(29)30)28-24(32)33-16-25(2,3)4/h6-12,15,21H,5,13-14,16H2,1-4H3,(H,28,32)(H,29,30)(H2,26,27,31)/t21-/m0/s1
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800n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125303
PNG
((S)-2-Benzyloxycarbonylamino-3-[3'-(3-propyl-ureid...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O5/c1-2-15-28-26(33)29-23-10-6-9-22(17-23)21-13-11-19(12-14-21)16-24(25(31)32)30-27(34)35-18-20-7-4-3-5-8-20/h3-14,17,24H,2,15-16,18H2,1H3,(H,30,34)(H,31,32)(H2,28,29,33)/t24-/m0/s1
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800n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125285
PNG
((S)-2-(3-Benzyl-ureido)-3-[3'-(3-propyl-ureido)-bi...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)NCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H30N4O4/c1-2-15-28-26(34)30-23-10-6-9-22(17-23)21-13-11-19(12-14-21)16-24(25(32)33)31-27(35)29-18-20-7-4-3-5-8-20/h3-14,17,24H,2,15-16,18H2,1H3,(H,32,33)(H2,28,30,34)(H2,29,31,35)/t24-/m0/s1
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850n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125315
PNG
((S)-2-Isobutoxycarbonylamino-3-[3'-(3-propyl-ureid...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)OCC(C)C)C(O)=O)cc1
Show InChI InChI=1S/C24H31N3O5/c1-4-12-25-23(30)26-20-7-5-6-19(14-20)18-10-8-17(9-11-18)13-21(22(28)29)27-24(31)32-15-16(2)3/h5-11,14,16,21H,4,12-13,15H2,1-3H3,(H,27,31)(H,28,29)(H2,25,26,30)/t21-/m0/s1
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900n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125307
PNG
((S)-3-{3'-[3-(4-Trifluoromethyl-benzyl)-ureido]-bi...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCc2ccc(cc2)C(F)(F)F)c1)C(O)=O
Show InChI InChI=1S/C33H32F3N3O5S/c1-20-15-21(2)30(22(3)16-20)45(43,44)39-29(31(40)41)17-23-7-11-25(12-8-23)26-5-4-6-28(18-26)38-32(42)37-19-24-9-13-27(14-10-24)33(34,35)36/h4-16,18,29,39H,17,19H2,1-3H3,(H,40,41)(H2,37,38,42)/t29-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125293
PNG
((S)-2-(5-Chloro-2-methoxy-benzenesulfonylamino)-3-...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2cc(Cl)ccc2OC)C(O)=O)cc1
Show InChI InChI=1S/C26H28ClN3O6S/c1-3-13-28-26(33)29-21-6-4-5-19(15-21)18-9-7-17(8-10-18)14-22(25(31)32)30-37(34,35)24-16-20(27)11-12-23(24)36-2/h4-12,15-16,22,30H,3,13-14H2,1-2H3,(H,31,32)(H2,28,29,33)/t22-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50404153
PNG
(CHEMBL2052001)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1cccc(C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C28H33N3O5S/c1-5-12-29-28(34)30-24-11-7-10-23(17-24)22-9-6-8-21(15-22)16-25(27(32)33)31-37(35,36)26-19(3)13-18(2)14-20(26)4/h6-11,13-15,17,25,31H,5,12,16H2,1-4H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125288
PNG
((S)-3-[3'-(3-Propyl-ureido)-biphenyl-4-yl]-2-(2-tr...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C26H26F3N3O5S/c1-2-14-30-25(35)31-20-7-5-6-19(16-20)18-12-10-17(11-13-18)15-22(24(33)34)32-38(36,37)23-9-4-3-8-21(23)26(27,28)29/h3-13,16,22,32H,2,14-15H2,1H3,(H,33,34)(H2,30,31,35)/t22-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125316
PNG
((S)-2-(2-Methanesulfonyl-benzenesulfonylamino)-3-[...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NS(=O)(=O)c2ccccc2S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O7S2/c1-3-15-27-26(32)28-21-8-6-7-20(17-21)19-13-11-18(12-14-19)16-22(25(30)31)29-38(35,36)24-10-5-4-9-23(24)37(2,33)34/h4-14,17,22,29H,3,15-16H2,1-2H3,(H,30,31)(H2,27,28,32)/t22-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125319
PNG
((S)-2-(4-Methoxy-benzoylamino)-3-[3'-(3-propyl-ure...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)c2ccc(OC)cc2)C(O)=O)cc1
Show InChI InChI=1S/C27H29N3O5/c1-3-15-28-27(34)29-22-6-4-5-21(17-22)19-9-7-18(8-10-19)16-24(26(32)33)30-25(31)20-11-13-23(35-2)14-12-20/h4-14,17,24H,3,15-16H2,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125291
PNG
((S)-3-[3'-(3-Pyridin-2-ylmethyl-ureido)-biphenyl-4...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCc2ccccn2)c1)C(O)=O
Show InChI InChI=1S/C31H32N4O5S/c1-20-15-21(2)29(22(3)16-20)41(39,40)35-28(30(36)37)17-23-10-12-24(13-11-23)25-7-6-9-26(18-25)34-31(38)33-19-27-8-4-5-14-32-27/h4-16,18,28,35H,17,19H2,1-3H3,(H,36,37)(H2,33,34,38)/t28-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50125320
PNG
((S)-3-{3'-[3-(1H-Benzoimidazol-2-yl)-ureido]-biphe...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1)C(O)=O
Show InChI InChI=1S/C32H31N5O5S/c1-19-15-20(2)29(21(3)16-19)43(41,42)37-28(30(38)39)17-22-11-13-23(14-12-22)24-7-6-8-25(18-24)33-32(40)36-31-34-26-9-4-5-10-27(26)35-31/h4-16,18,28,37H,17H2,1-3H3,(H,38,39)(H3,33,34,35,36,40)/t28-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (alpha V-beta3) was determined


Bioorg Med Chem Lett 13: 1071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00023-4
BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%