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Compile Data Set for Download or QSAR

Found 187 hits with Last Name = 'auberval' and Initial = 'm'   
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 (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101773
PNG
((S)-2-(Naphthalene-1-sulfonylamino)-3-({5-[2-(1,4,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2ccccc12 |t:17|
Show InChI InChI=1S/C25H27N5O6S2/c31-22(29-25-26-13-4-14-27-25)12-10-17-9-11-20(37-17)23(32)28-15-19(24(33)34)30-38(35,36)21-8-3-6-16-5-1-2-7-18(16)21/h1-3,5-9,11,19,30H,4,10,12-15H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101755
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:17,TLB:32:33:37:31.30.36,THB:34:35:30:33.38.32,34:33:30:35.37.36,32:31:37:33.38.34|
Show InChI InChI=1S/C27H37N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2,4,16-18,20H,1,3,5-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/t16?,17?,18?,20-,27?/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101766
PNG
((S)-2-Ethenesulfonylamino-3-({5-[2-(1,4,5,6-tetrah...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)C=C |t:17|
Show InChI InChI=1S/C17H23N5O6S2/c1-2-30(27,28)22-12(16(25)26)10-20-15(24)13-6-4-11(29-13)5-7-14(23)21-17-18-8-3-9-19-17/h2,4,6,12,22H,1,3,5,7-10H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t12-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101753
PNG
((S)-2-(4-Isopropyl-benzenesulfonylamino)-3-({5-[2-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-15(2)16-4-8-18(9-5-16)37(34,35)29-19(23(32)33)14-27-22(31)20-10-6-17(36-20)7-11-21(30)28-24-25-12-3-13-26-24/h4-6,8-10,15,19,29H,3,7,11-14H2,1-2H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101770
PNG
((S)-2-(Biphenyl-4-sulfonylamino)-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H29N5O6S2/c33-24(31-27-28-15-4-16-29-27)14-10-20-9-13-23(39-20)25(34)30-17-22(26(35)36)32-40(37,38)21-11-7-19(8-12-21)18-5-2-1-3-6-18/h1-3,5-9,11-13,22,32H,4,10,14-17H2,(H,30,34)(H,35,36)(H2,28,29,31,33)/t22-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101772
PNG
((S)-2-Chloromethanesulfonylamino-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCl |t:17|
Show InChI InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101764
PNG
((S)-2-(Butane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-t...)
Show SMILES CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:22|
Show InChI InChI=1S/C19H29N5O6S2/c1-2-3-11-32(29,30)24-14(18(27)28)12-22-17(26)15-7-5-13(31-15)6-8-16(25)23-19-20-9-4-10-21-19/h5,7,14,24H,2-4,6,8-12H2,1H3,(H,22,26)(H,27,28)(H2,20,21,23,25)/t14-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101771
PNG
((S)-2-(Propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-...)
Show SMILES CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:21|
Show InChI InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)/t13-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101751
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CC(F)(F)F |t:17|
Show InChI InChI=1S/C17H22F3N5O6S2/c18-17(19,20)9-33(30,31)25-11(15(28)29)8-23-14(27)12-4-2-10(32-12)3-5-13(26)24-16-21-6-1-7-22-16/h2,4,11,25H,1,3,5-9H2,(H,23,27)(H,28,29)(H2,21,22,24,26)/t11-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101754
PNG
((S)-2-Methanesulfonylamino-3-({5-[2-(1,4,5,6-tetra...)
Show SMILES CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:19|
Show InChI InChI=1S/C16H23N5O6S2/c1-29(26,27)21-11(15(24)25)9-19-14(23)12-5-3-10(28-12)4-6-13(22)20-16-17-7-2-8-18-16/h3,5,11,21H,2,4,6-9H2,1H3,(H,19,23)(H,24,25)(H2,17,18,20,22)/t11-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101753
PNG
((S)-2-(4-Isopropyl-benzenesulfonylamino)-3-({5-[2-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-15(2)16-4-8-18(9-5-16)37(34,35)29-19(23(32)33)14-27-22(31)20-10-6-17(36-20)7-11-21(30)28-24-25-12-3-13-26-24/h4-6,8-10,15,19,29H,3,7,11-14H2,1-2H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101765
PNG
((2S)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-{2-[(1,4...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCc1ccccc1 |t:17|
Show InChI InChI=1S/C23H27N5O6S/c29-19(28-22-24-11-4-12-25-22)10-8-16-7-9-18(35-16)20(30)26-13-17(21(31)32)27-23(33)34-14-15-5-2-1-3-6-15/h1-3,5-7,9,17H,4,8,10-14H2,(H,26,30)(H,27,33)(H,31,32)(H2,24,25,28,29)/t17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101767
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-((E)-3-guanidino-3-o...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(\C=C\C(=O)NC2=NCCCN2)s1)c1ccc2OCOc2c1 |t:17|
Show InChI InChI=1S/C22H22N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-7,10,15H,1,8-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)/b7-4+
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n/an/a 8n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101770
PNG
((S)-2-(Biphenyl-4-sulfonylamino)-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H29N5O6S2/c33-24(31-27-28-15-4-16-29-27)14-10-20-9-13-23(39-20)25(34)30-17-22(26(35)36)32-40(37,38)21-11-7-19(8-12-21)18-5-2-1-3-6-18/h1-3,5-9,11-13,22,32H,4,10,14-17H2,(H,30,34)(H,35,36)(H2,28,29,31,33)/t22-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50403867
PNG
(CHEMBL2115098)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc2OCOc2c1 |r,t:17|
Show InChI InChI=1S/C22H24N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-3,5-6,10,15H,1,4,7-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101752
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-(3-guanidino-3-oxo-p...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc2OCOc2c1 |t:17|
Show InChI InChI=1S/C22H24N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-3,5-6,10,15H,1,4,7-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)
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n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101760
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:21,TLB:33:34:38:32.31.37,THB:35:34:31:36.38.37,35:36:31:34.39.33,33:32:38:34.39.35|
Show InChI InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101773
PNG
((S)-2-(Naphthalene-1-sulfonylamino)-3-({5-[2-(1,4,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2ccccc12 |t:17|
Show InChI InChI=1S/C25H27N5O6S2/c31-22(29-25-26-13-4-14-27-25)12-10-17-9-11-20(37-17)23(32)28-15-19(24(33)34)30-38(35,36)21-8-3-6-16-5-1-2-7-18(16)21/h1-3,5-9,11,19,30H,4,10,12-15H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101758
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-(2-guanidinocarbonyl...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C23H24N4O6S/c28-20(29)10-15(12-2-3-16-17(8-12)33-11-32-16)26-22(31)19-5-4-18(34-19)13-9-14(13)21(30)27-23-24-6-1-7-25-23/h2-5,8,13-15H,1,6-7,9-11H2,(H,26,31)(H,28,29)(H2,24,25,27,30)
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n/an/a 16n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101753
PNG
((S)-2-(4-Isopropyl-benzenesulfonylamino)-3-({5-[2-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-15(2)16-4-8-18(9-5-16)37(34,35)29-19(23(32)33)14-27-22(31)20-10-6-17(36-20)7-11-21(30)28-24-25-12-3-13-26-24/h4-6,8-10,15,19,29H,3,7,11-14H2,1-2H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t19-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101771
PNG
((S)-2-(Propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-...)
Show SMILES CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:21|
Show InChI InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101755
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:17,TLB:32:33:37:31.30.36,THB:34:35:30:33.38.32,34:33:30:35.37.36,32:31:37:33.38.34|
Show InChI InChI=1S/C27H37N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2,4,16-18,20H,1,3,5-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/t16?,17?,18?,20-,27?/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101770
PNG
((S)-2-(Biphenyl-4-sulfonylamino)-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H29N5O6S2/c33-24(31-27-28-15-4-16-29-27)14-10-20-9-13-23(39-20)25(34)30-17-22(26(35)36)32-40(37,38)21-11-7-19(8-12-21)18-5-2-1-3-6-18/h1-3,5-9,11-13,22,32H,4,10,14-17H2,(H,30,34)(H,35,36)(H2,28,29,31,33)/t22-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101776
PNG
(3-Benzo[1,3]dioxol-5-yl-3-({5-[(E)-2-(1,4,5,6-tetr...)
Show SMILES NC(=N)NC(=O)\C=C\c1ccc(s1)C(=O)NC(CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18N4O6S/c20-19(21)23-16(24)6-3-11-2-5-15(30-11)18(27)22-12(8-17(25)26)10-1-4-13-14(7-10)29-9-28-13/h1-7,12H,8-9H2,(H,22,27)(H,25,26)(H4,20,21,23,24)/b6-3+
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n/an/a 32n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101780
PNG
(3-Benzo[1,3]dioxol-5-yl-3-({5-[2-(1,4,5,6-tetrahyd...)
Show SMILES NC(=N)NC(=O)CCc1ccc(s1)C(=O)NC(CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H20N4O6S/c20-19(21)23-16(24)6-3-11-2-5-15(30-11)18(27)22-12(8-17(25)26)10-1-4-13-14(7-10)29-9-28-13/h1-2,4-5,7,12H,3,6,8-9H2,(H,22,27)(H,25,26)(H4,20,21,23,24)
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n/an/a 33n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101775
PNG
(3-{[5-(3-Guanidino-3-oxo-propyl)-thiophene-2-carbo...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cccnc1 |t:17|
Show InChI InChI=1S/C20H23N5O4S/c26-17(25-20-22-9-2-10-23-20)7-5-14-4-6-16(30-14)19(29)24-15(11-18(27)28)13-3-1-8-21-12-13/h1,3-4,6,8,12,15H,2,5,7,9-11H2,(H,24,29)(H,27,28)(H2,22,23,25,26)
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n/an/a 35n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101777
PNG
((2S)-2-{[(benzyloxy)carbonyl]amino}-3-({5-[2-(carb...)
Show SMILES NC(=N)NC(=O)CCc1ccc(s1)C(=O)NC[C@H](NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C20H23N5O6S/c21-19(22)25-16(26)9-7-13-6-8-15(32-13)17(27)23-10-14(18(28)29)24-20(30)31-11-12-4-2-1-3-5-12/h1-6,8,14H,7,9-11H2,(H,23,27)(H,24,30)(H,28,29)(H4,21,22,25,26)/t14-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101766
PNG
((S)-2-Ethenesulfonylamino-3-({5-[2-(1,4,5,6-tetrah...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)C=C |t:17|
Show InChI InChI=1S/C17H23N5O6S2/c1-2-30(27,28)22-12(16(25)26)10-20-15(24)13-6-4-11(29-13)5-7-14(23)21-17-18-8-3-9-19-17/h2,4,6,12,22H,1,3,5,7-10H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t12-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101762
PNG
((S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101762
PNG
((S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101765
PNG
((2S)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-{2-[(1,4...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCc1ccccc1 |t:17|
Show InChI InChI=1S/C23H27N5O6S/c29-19(28-22-24-11-4-12-25-22)10-8-16-7-9-18(35-16)20(30)26-13-17(21(31)32)27-23(33)34-14-15-5-2-1-3-6-15/h1-3,5-7,9,17H,4,8,10-14H2,(H,26,30)(H,27,33)(H,31,32)(H2,24,25,28,29)/t17-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101760
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:21,TLB:33:34:38:32.31.37,THB:35:34:31:36.38.37,35:36:31:34.39.33,33:32:38:34.39.35|
Show InChI InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101774
PNG
(3-Biphenyl-4-yl-3-{[5-(3-guanidino-3-oxo-propyl)-t...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H28N4O4S/c32-24(31-27-28-15-4-16-29-27)14-12-21-11-13-23(36-21)26(35)30-22(17-25(33)34)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-11,13,22H,4,12,14-17H2,(H,30,35)(H,33,34)(H2,28,29,31,32)
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n/an/a 69n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101754
PNG
((S)-2-Methanesulfonylamino-3-({5-[2-(1,4,5,6-tetra...)
Show SMILES CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:19|
Show InChI InChI=1S/C16H23N5O6S2/c1-29(26,27)21-11(15(24)25)9-19-14(23)12-5-3-10(28-12)4-6-13(22)20-16-17-7-2-8-18-16/h3,5,11,21H,2,4,6-9H2,1H3,(H,19,23)(H,24,25)(H2,17,18,20,22)/t11-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
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