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PDB code 2VDM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 21 hits 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 alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay


Eur J Med Chem 64: 302-13 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay


Eur J Med Chem 50: 255-63 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA


J Med Chem 56: 1509-19 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA


J Med Chem 55: 871-82 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry


Bioorg Med Chem 21: 4646-61 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Fibrinogen binding to fibrinogen receptor


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light .


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition against Fibrinogen Receptor.


J Med Chem 41: 2068-75 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)


J Med Chem 42: 2409-21 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay


J Med Chem 46: 5316-25 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Binding affinity to alpha2b/beta3 integrin (unknown origin)


J Med Chem 57: 5829-34 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to human alpha2b/beta3 integrin after 1 hr by ELISA


J Med Chem 57: 5829-34 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50241180
PNG
((6S,12S,15S)-1,6-diamino-12-(carboxymethyl)-16-hyd...)
Show SMILES N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets


Bioorg Med Chem Lett 4: 1835-1840 (1994)

More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/an/an/a 13.6n/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry


J Med Chem 55: 871-82 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50288131
PNG
((S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihyd...)
Show SMILES CCCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H36N4O6S/c1-2-3-4-13-35(33,34)27-21(24(31)32)15-26-22(29)18-5-6-19-16-28(23(30)20(19)14-18)12-9-17-7-10-25-11-8-17/h5-6,14,17,21,25,27H,2-4,7-13,15-16H2,1H3,(H,26,29)(H,31,32)/t21-/m0/s1
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n/an/an/a 7.60n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha IIb beta3 integrin in the presence of L-736622.


Bioorg Med Chem Lett 6: 2519-2524 (1996)

More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50091733
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H30N4O6S/c30-24(27-16-23(25(31)32)29-36(33,34)20-4-2-1-3-5-20)22-15-18-14-19(6-7-21(18)28-22)35-13-10-17-8-11-26-12-9-17/h1-7,14-15,17,23,26,28-29H,8-13,16H2,(H,27,30)(H,31,32)/t23-/m0/s1
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n/an/an/a 1.30n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry using fluorescein ligand L-726,745 displacement from human platelets.


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More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50091737
PNG
((S)-2-Benzenesulfonylamino-3-[4-(2-piperidin-4-yl-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H29N3O6S/c27-22(18-6-8-19(9-7-18)32-15-12-17-10-13-24-14-11-17)25-16-21(23(28)29)26-33(30,31)20-4-2-1-3-5-20/h1-9,17,21,24,26H,10-16H2,(H,25,27)(H,28,29)/t21-/m0/s1
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n/an/an/a 2.40n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/an/a 15n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry


J Med Chem 42: 2409-21 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3

  (452/452 = 100%)
(Homo sapiens (Human))
BDBM50091744
PNG
((S)-3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-a...)
Show SMILES OC(=O)C[C@H](NC(=O)CN(C1CC1)C(=O)c1cccc(c1)C1CCNCC1)c1cccnc1
Show InChI InChI=1S/C25H30N4O4/c30-23(28-22(14-24(31)32)20-5-2-10-27-15-20)16-29(21-6-7-21)25(33)19-4-1-3-18(13-19)17-8-11-26-12-9-17/h1-5,10,13,15,17,21-22,26H,6-9,11-12,14,16H2,(H,28,30)(H,31,32)/t22-/m0/s1
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n/an/an/a 0.770n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output