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Compile Data Set for Download or QSAR

Found 118 hits with Last Name = 'stelte-ludwig' and Initial = 'b'   
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223890
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES CC1(C)C2CC[C@@]1(C(=O)C2)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O |w:3.10,THB:8:7:5.4:1|
Show InChI InChI=1S/C31H33N3O7S/c1-30(2)20-12-13-31(30,24(35)16-20)42(40,41)34-23(29(38)39)14-17-6-8-18(9-7-17)19-4-3-5-22(15-19)33-26-25(27(36)28(26)37)32-21-10-11-21/h3-9,15,20-21,23,32-34H,10-14,16H2,1-2H3,(H,38,39)/t20?,23-,31-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223891
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C31H31N3O6S/c1-17-13-18(2)30(19(3)14-17)41(39,40)34-25(31(37)38)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)33-27-26(28(35)29(27)36)32-23-11-12-23/h4-10,13-14,16,23,25,32-34H,11-12,15H2,1-3H3,(H,37,38)/t25-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108482
PNG
(2-{3-[3'-((R)-2-Carboxy-1-phenyl-ethylsulfamoyl)-4...)
Show SMILES COc1ccc(cc1S(=O)(=O)N[C@H](CC(O)=O)c1ccccc1)-c1cccc(NC(=O)Nc2[nH]c3ccccc3[nH+]2)c1
Show InChI InChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)/p+1/t25-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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 |THB:30:29:31:25.26|
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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223897
PNG
((S)-3-{3'-[(1H-imidazole-2-carbonyl)-amino]-biphen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ncc[nH]2)c1)C(O)=O
Show InChI InChI=1S/C28H28N4O5S/c1-17-13-18(2)25(19(3)14-17)38(36,37)32-24(28(34)35)15-20-7-9-21(10-8-20)22-5-4-6-23(16-22)31-27(33)26-29-11-12-30-26/h4-14,16,24,32H,15H2,1-3H3,(H,29,30)(H,31,33)(H,34,35)/t24-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223888
PNG
((S)-3-[3'-(4,5-dihydro-1H-imidazol-2-ylamino)-biph...)
Show SMILES [#6]-c1cc(-[#6])c(c(-[#6])c1)S(=O)(=O)[#7]-[#6@@H](-[#6]-c1ccc(cc1)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1)-[#6](-[#8])=O
Show InChI InChI=1S/C27H30N4O4S/c1-17-13-18(2)25(19(3)14-17)36(34,35)31-24(26(32)33)15-20-7-9-21(10-8-20)22-5-4-6-23(16-22)30-27-28-11-12-29-27/h4-10,13-14,16,24,31H,11-12,15H2,1-3H3,(H,32,33)(H2,28,29,30)/t24-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108460
PNG
(2-{3-[3'-((S)-2-Carboxy-1-phenyl-ethylsulfamoyl)-4...)
Show SMILES COc1ccc(cc1S(=O)(=O)N[C@@H](CC(O)=O)c1ccccc1)-c1cccc(NC(=O)Nc2[nH]c3ccccc3[nH+]2)c1
Show InChI InChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)/p+1/t25-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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 Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108471
PNG
(3-[3'-(1H-Benzoimidazol-2-ylamino)-biphenyl-3-sulf...)
Show SMILES OC(=O)CC(NS(=O)(=O)c1cccc(c1)-c1cccc(Nc2nc3ccccc3[nH]2)c1)c1ccccc1
Show InChI InChI=1S/C28H24N4O4S/c33-27(34)18-26(19-8-2-1-3-9-19)32-37(35,36)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-28-30-24-14-4-5-15-25(24)31-28/h1-17,26,32H,18H2,(H,33,34)(H2,29,30,31)
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 4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108454
PNG
(2-{3-[3'-(2-Carboxy-1-phenyl-ethylsulfamoyl)-biphe...)
Show SMILES OC(=O)CC(NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)Nc2[nH]c3ccccc3[nH+]2)c1)c1ccccc1
Show InChI InChI=1S/C29H25N5O5S/c35-27(36)18-26(19-8-2-1-3-9-19)34-40(38,39)23-13-7-11-21(17-23)20-10-6-12-22(16-20)30-29(37)33-28-31-24-14-4-5-15-25(24)32-28/h1-17,26,34H,18H2,(H,35,36)(H3,30,31,32,33,37)/p+1
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 4n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223896
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C23H23N3O6S/c1-33(31,32)26-18(23(29)30)11-13-5-7-14(8-6-13)15-3-2-4-17(12-15)25-20-19(21(27)22(20)28)24-16-9-10-16/h2-8,12,16,18,24-26H,9-11H2,1H3,(H,29,30)/t18-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50125297
PNG
((S)-3-(3'-Guanidino-biphenyl-4-yl)-2-(2,4,6-trimet...)
Show SMILES [#6]-c1cc(-[#6])c(c(-[#6])c1)S(=O)(=O)[#7]-[#6@@H](-[#6]-c1ccc(cc1)-c1cccc(c1)\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=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 Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223887
PNG
((S)-3-(3'-{3,4-dioxo-2-[(pyridin-2-ylmethyl)-amino...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NCc3ccccn3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C34H32N4O6S/c1-20-15-21(2)33(22(3)16-20)45(43,44)38-28(34(41)42)17-23-10-12-24(13-11-23)25-7-6-9-26(18-25)37-30-29(31(39)32(30)40)36-19-27-8-4-5-14-35-27/h4-16,18,28,36-38H,17,19H2,1-3H3,(H,41,42)/t28-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50125297
PNG
((S)-3-(3'-Guanidino-biphenyl-4-yl)-2-(2,4,6-trimet...)
Show SMILES [#6]-c1cc(-[#6])c(c(-[#6])c1)S(=O)(=O)[#7]-[#6@@H](-[#6]-c1ccc(cc1)-c1cccc(c1)\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108463
PNG
((S)-2-{3'-[3-(1,3-Dihydro-benzoimidazol-2-ylidene)...)
Show SMILES COc1ccc(cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C30H27N5O6S/c1-41-26-15-14-21(18-27(26)42(39,40)35-25(28(36)37)16-19-8-3-2-4-9-19)20-10-7-11-22(17-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-15,17-18,25,35H,16H2,1H3,(H,36,37)(H3,31,32,33,34,38)/t25-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108469
PNG
(3-[4-Methoxy-3'-(3-pyridin-3-ylmethyl-ureido)-biph...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)NCc2cccnc2)c1
Show InChI InChI=1S/C29H28N4O6S/c1-39-26-13-12-23(16-27(26)40(37,38)33-25(17-28(34)35)21-8-3-2-4-9-21)22-10-5-11-24(15-22)32-29(36)31-19-20-7-6-14-30-18-20/h2-16,18,25,33H,17,19H2,1H3,(H,34,35)(H2,31,32,36)
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 14n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223886
PNG
((S)-3-[3'-(4-cyclopropylamino-1-oxo-1H-1lambda*4*-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2ns(=O)nc2NC2CC2)c1)C(O)=O
Show InChI InChI=1S/C29H31N5O5S2/c1-17-13-18(2)26(19(3)14-17)41(38,39)34-25(29(35)36)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)31-28-27(30-23-11-12-23)32-40(37)33-28/h4-10,13-14,16,23,25,34H,11-12,15H2,1-3H3,(H,30,32)(H,31,33)(H,35,36)/t25-,40?/m0/s1
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 18n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108470
PNG
(3-[3'-(3-Benzyl-ureido)-4-methoxy-biphenyl-3-sulfo...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)NCc2ccccc2)c1
Show InChI InChI=1S/C30H29N3O6S/c1-39-27-16-15-24(18-28(27)40(37,38)33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36)
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 20n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108485
PNG
(3-[4-Methoxy-3'-(3-pyridin-4-ylmethyl-ureido)-biph...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)NCc2ccncc2)c1
Show InChI InChI=1S/C29H28N4O6S/c1-39-26-11-10-23(17-27(26)40(37,38)33-25(18-28(34)35)21-6-3-2-4-7-21)22-8-5-9-24(16-22)32-29(36)31-19-20-12-14-30-15-13-20/h2-17,25,33H,18-19H2,1H3,(H,34,35)(H2,31,32,36)
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 25n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223892
PNG
((S)-3-[3'-(2-benzylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C35H33N3O6S/c1-21-16-22(2)34(23(3)17-21)45(43,44)38-29(35(41)42)18-24-12-14-26(15-13-24)27-10-7-11-28(19-27)37-31-30(32(39)33(31)40)36-20-25-8-5-4-6-9-25/h4-17,19,29,36-38H,18,20H2,1-3H3,(H,41,42)/t29-/m0/s1
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 25n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108456
PNG
((S)-2-{3'-[3-(1,3-Dihydro-benzoimidazol-2-ylidene)...)
Show SMILES OC(=O)[C@H](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)/t26-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50223893
PNG
((S)-3-{3'-[(1H-pyrrole-2-carbonyl)-amino]-biphenyl...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ccc[nH]2)c1)C(O)=O
Show InChI InChI=1S/C29H29N3O5S/c1-18-14-19(2)27(20(3)15-18)38(36,37)32-26(29(34)35)16-21-9-11-22(12-10-21)23-6-4-7-24(17-23)31-28(33)25-8-5-13-30-25/h4-15,17,26,30,32H,16H2,1-3H3,(H,31,33)(H,34,35)/t26-/m0/s1
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 33n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50223891
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C31H31N3O6S/c1-17-13-18(2)30(19(3)14-17)41(39,40)34-25(31(37)38)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)33-27-26(28(35)29(27)36)32-23-11-12-23/h4-10,13-14,16,23,25,32-34H,11-12,15H2,1-3H3,(H,37,38)/t25-/m0/s1
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 47n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to GP2b3a receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108473
PNG
(3-[4-Methoxy-3'-(3-pyridin-3-yl-ureido)-biphenyl-3...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)Nc2cccnc2)c1
Show InChI InChI=1S/C28H26N4O6S/c1-38-25-13-12-21(20-9-5-10-22(15-20)30-28(35)31-23-11-6-14-29-18-23)16-26(25)39(36,37)32-24(17-27(33)34)19-7-3-2-4-8-19/h2-16,18,24,32H,17H2,1H3,(H,33,34)(H2,30,31,35)
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 60n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108468
PNG
(3-{3'-[(1H-Benzoimidazol-2-ylamino)-methyl]-4-meth...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(CNc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C30H28N4O5S/c1-39-27-15-14-23(17-28(27)40(37,38)34-26(18-29(35)36)21-9-3-2-4-10-21)22-11-7-8-20(16-22)19-31-30-32-24-12-5-6-13-25(24)33-30/h2-17,26,34H,18-19H2,1H3,(H,35,36)(H2,31,32,33)
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 60n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108478
PNG
(3-[3'-(3-Isobutyl-ureido)-4-methoxy-biphenyl-3-sul...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)NCC(C)C)c1
Show InChI InChI=1S/C27H31N3O6S/c1-18(2)17-28-27(33)29-22-11-7-10-20(14-22)21-12-13-24(36-3)25(15-21)37(34,35)30-23(16-26(31)32)19-8-5-4-6-9-19/h4-15,18,23,30H,16-17H2,1-3H3,(H,31,32)(H2,28,29,33)
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 90n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108481
PNG
(3-(3'-{[(1H-Benzoimidazol-2-ylmethyl)-amino]-methy...)
Show SMILES OC(=O)CC(NS(=O)(=O)c1cccc(c1)-c1cccc(CNCc2nc3ccccc3[nH]2)c1)c1ccccc1
Show InChI InChI=1S/C30H28N4O4S/c35-30(36)18-28(22-9-2-1-3-10-22)34-39(37,38)25-13-7-12-24(17-25)23-11-6-8-21(16-23)19-31-20-29-32-26-14-4-5-15-27(26)33-29/h1-17,28,31,34H,18-20H2,(H,32,33)(H,35,36)
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 90n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108479
PNG
(3-[4-Methoxy-3'-(3-propyl-ureido)-biphenyl-3-sulfo...)
Show SMILES CCCNC(=O)Nc1cccc(c1)-c1ccc(OC)c(c1)S(=O)(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C26H29N3O6S/c1-3-14-27-26(32)28-21-11-7-10-19(15-21)20-12-13-23(35-2)24(16-20)36(33,34)29-22(17-25(30)31)18-8-5-4-6-9-18/h4-13,15-16,22,29H,3,14,17H2,1-2H3,(H,30,31)(H2,27,28,32)
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 100n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(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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 128n/an/an/an/an/an/an/an/a



Bayer Healthcare AG

Curated by ChEMBL


Assay Description
Binding affinity to GP2b3a receptor

Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2S46T44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50108461
PNG
(3-[3'-(1H-Imidazol-2-ylamino)-biphenyl-3-sulfonyla...)
Show SMILES OC(=O)CC(NS(=O)(=O)c1cccc(c1)-c1cccc(Nc2ncc[nH]2)c1)c1ccccc1
Show InChI InChI=1S/C24H22N4O4S/c29-23(30)16-22(17-6-2-1-3-7-17)28-33(31,32)21-11-5-9-19(15-21)18-8-4-10-20(14-18)27-24-25-12-13-26-24/h1-15,22,28H,16H2,(H,29,30)(H2,25,26,27)
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 180n/an/an/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
In vitro activity in an vitronectin receptor (alpha v beta3) scintillation bead assay using 125-I labelled echistatin as a radioligand

Bioorg Med Chem Lett 12: 205-8 (2001)


BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
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