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PubMed code 11755355

Compile data set for download or QSAR
Found 32 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
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108480
PNG
(3-[4-Methoxy-3'-(3-pyridin-2-ylmethyl-ureido)-biph...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)NCc2ccccn2)c1
Show InChI InChI=1S/C29H28N4O6S/c1-39-26-14-13-22(17-27(26)40(37,38)33-25(18-28(34)35)20-8-3-2-4-9-20)21-10-7-12-23(16-21)32-29(36)31-19-24-11-5-6-15-30-24/h2-17,25,33H,18-19H2,1H3,(H,34,35)(H2,31,32,36)
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200n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108457
PNG
(3-[3'-(3-Benzyl-ureido)-biphenyl-3-sulfonylamino]-...)
Show SMILES OC(=O)CC(NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)NCc2ccccc2)c1)c1ccccc1
Show InChI InChI=1S/C29H27N3O5S/c33-28(34)19-27(22-11-5-2-6-12-22)32-38(36,37)26-16-8-14-24(18-26)23-13-7-15-25(17-23)31-29(35)30-20-21-9-3-1-4-10-21/h1-18,27,32H,19-20H2,(H,33,34)(H2,30,31,35)
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220n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108476
PNG
(3-[3'-(2-Benzoylamino-acetylamino)-4-methoxy-biphe...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)CNC(=O)c2ccccc2)c1
Show InChI InChI=1S/C31H29N3O7S/c1-41-27-16-15-24(18-28(27)42(39,40)34-26(19-30(36)37)21-9-4-2-5-10-21)23-13-8-14-25(17-23)33-29(35)20-32-31(38)22-11-6-3-7-12-22/h2-18,26,34H,19-20H2,1H3,(H,32,38)(H,33,35)(H,36,37)
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280n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108466
PNG
(3-{3'-[(1H-Imidazole-2-carbonyl)-amino]-4-methoxy-...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)c2ncc[nH]2)c1
Show InChI InChI=1S/C26H24N4O6S/c1-36-22-11-10-19(18-8-5-9-20(14-18)29-26(33)25-27-12-13-28-25)15-23(22)37(34,35)30-21(16-24(31)32)17-6-3-2-4-7-17/h2-15,21,30H,16H2,1H3,(H,27,28)(H,29,33)(H,31,32)
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300n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108458
PNG
(3-{4-Methoxy-3'-[(1H-pyrrole-2-carbonyl)-amino]-bi...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C27H25N3O6S/c1-36-24-13-12-20(19-9-5-10-21(15-19)29-27(33)22-11-6-14-28-22)16-25(24)37(34,35)30-23(17-26(31)32)18-7-3-2-4-8-18/h2-16,23,28,30H,17H2,1H3,(H,29,33)(H,31,32)
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350n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108455
PNG
(3-[4-Methoxy-3'-(pyridin-2-ylaminomethyl)-biphenyl...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(CNc2ccccn2)c1
Show InChI InChI=1S/C28H27N3O5S/c1-36-25-14-13-23(22-11-7-8-20(16-22)19-30-27-12-5-6-15-29-27)17-26(25)37(34,35)31-24(18-28(32)33)21-9-3-2-4-10-21/h2-17,24,31H,18-19H2,1H3,(H,29,30)(H,32,33)
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360n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108467
PNG
(3-[3'-(3-Cyclopropyl-ureido)-biphenyl-3-sulfonylam...)
Show SMILES OC(=O)CC(NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)NC2CC2)c1)c1ccccc1
Show InChI InChI=1S/C25H25N3O5S/c29-24(30)16-23(17-6-2-1-3-7-17)28-34(32,33)22-11-5-9-19(15-22)18-8-4-10-21(14-18)27-25(31)26-20-12-13-20/h1-11,14-15,20,23,28H,12-13,16H2,(H,29,30)(H2,26,27,31)
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700n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108474
PNG
((S)-3-(4-Amino-phenyl)-2-{3'-[3-(1,3-dihydro-benzo...)
Show SMILES COc1ccc(cc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(O)=O)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C30H28N6O6S/c1-42-26-14-11-20(17-27(26)43(40,41)36-25(28(37)38)15-18-9-12-21(31)13-10-18)19-5-4-6-22(16-19)32-30(39)35-29-33-23-7-2-3-8-24(23)34-29/h2-14,16-17,25,36H,15,31H2,1H3,(H,37,38)(H3,32,33,34,35,39)/t25-/m0/s1
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1.10E+3n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108465
PNG
((S)-2-{3'-[3-(1,3-Dihydro-benzoimidazol-2-ylidene)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C29H24N6O7S/c36-27(37)26(15-18-11-13-22(14-12-18)35(39)40)34-43(41,42)23-8-4-6-20(17-23)19-5-3-7-21(16-19)30-29(38)33-28-31-24-9-1-2-10-25(24)32-28/h1-14,16-17,26,34H,15H2,(H,36,37)(H3,30,31,32,33,38)/t26-/m0/s1
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1.50E+3n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(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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>2.00E+3n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108477
PNG
(3-[3'-(3-Methyl-ureido)-biphenyl-3-sulfonylamino]-...)
Show SMILES CNC(=O)Nc1cccc(c1)-c1cccc(c1)S(=O)(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C23H23N3O5S/c1-24-23(29)25-19-11-5-9-17(13-19)18-10-6-12-20(14-18)32(30,31)26-21(15-22(27)28)16-7-3-2-4-8-16/h2-14,21,26H,15H2,1H3,(H,27,28)(H2,24,25,29)
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2.00E+3n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108484
PNG
(2-{3-[3'-(2-Carboxy-1-phenyl-ethylsulfamoyl)-4'-me...)
Show SMILES COc1ccc(cc1S(=O)(=O)NC(CC(O)=O)c1ccccc1)-c1cccc(NC(=O)Nc2nc3ccccc3s2)c1
Show InChI InChI=1S/C30H26N4O6S2/c1-40-25-15-14-21(17-27(25)42(38,39)34-24(18-28(35)36)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-29(37)33-30-32-23-12-5-6-13-26(23)41-30/h2-17,24,34H,18H2,1H3,(H,35,36)(H2,31,32,33,37)
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>2.00E+3n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108475
PNG
((S)-2-{3'-[3-(1,3-Dihydro-benzoimidazol-2-ylidene)...)
Show SMILES C[C@H](NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S/c1-14(21(29)30)28-34(32,33)18-9-5-7-16(13-18)15-6-4-8-17(12-15)24-23(31)27-22-25-19-10-2-3-11-20(19)26-22/h2-14,28H,1H3,(H,29,30)(H3,24,25,26,27,31)/t14-/m0/s1
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2.00E+3n/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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108472
PNG
((R)-2-{3'-[3-(1,3-Dihydro-benzoimidazol-2-ylidene)...)
Show SMILES C[C@@H](NS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S/c1-14(21(29)30)28-34(32,33)18-9-5-7-16(13-18)15-6-4-8-17(12-15)24-23(31)27-22-25-19-10-2-3-11-20(19)26-22/h2-14,28H,1H3,(H,29,30)(H3,24,25,26,27,31)/t14-/m1/s1
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>1.00E+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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108459
PNG
(3-Phenyl-3-(3'-ureido-biphenyl-3-sulfonylamino)-pr...)
Show SMILES NC(=O)Nc1cccc(c1)-c1cccc(c1)S(=O)(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C22H21N3O5S/c23-22(28)24-18-10-4-8-16(12-18)17-9-5-11-19(13-17)31(29,30)25-20(14-21(26)27)15-6-2-1-3-7-15/h1-13,20,25H,14H2,(H,26,27)(H3,23,24,28)
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>1.00E+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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108462
PNG
((R)-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-/m1/s1
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>1.00E+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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50108464
PNG
(CHEMBL294103 | {3'-[3-(1,3-Dihydro-benzoimidazol-2...)
Show SMILES OC(=O)CNS(=O)(=O)c1cccc(c1)-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C22H19N5O5S/c28-20(29)13-23-33(31,32)17-8-4-6-15(12-17)14-5-3-7-16(11-14)24-22(30)27-21-25-18-9-1-2-10-19(18)26-21/h1-12,23H,13H2,(H,28,29)(H3,24,25,26,27,30)
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>1.00E+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)


Article DOI: 10.1016/s0960-894x(01)00717-x
BindingDB Entry DOI: 10.7270/Q27945T7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%