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14 molecules are shown

Wt: 400.5
BDBM50004065
Wt: 434.5
BDBM50004066
Wt: 474.6
BDBM50004071
Wt: 440.5
BDBM50039568
Wt: 454.6
BDBM50039569
Wt: 486.6
BDBM50039576
Wt: 488.6
BDBM50039580
Wt: 440.5
BDBM50039584
Purchase
Wt: 460.5
BDBM50039590
Wt: 398.5
BDBM50039591
Wt: 426.5
BDBM50039592
Wt: 466.6
BDBM50039593
Wt: 362.4
BDBM50039597
Wt: 358.4
BDBM50039600

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50004065,50004066,50004071,50039568,50039569,50039576,50039580,50039584,50039590,50039591,50039592,50039593,50039597,50039600   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50004065
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-su...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 3.30E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to fibrinogen


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50004071
PNG
((S)-2-Phenylmethanesulfonylamino-3-[4-(4-piperidin...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H34N2O5S/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29)/t24-/m0/s1
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n/an/a 18n/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.


J Med Chem 35: 4640-2 (1993)


Article DOI: 10.1021/jm00102a020
BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039568
PNG
((S)-3-(Butane-1-sulfonylamino)-4-[4-(3-piperidin-4...)
Show SMILES CCCCS(=O)(=O)N[C@H](CC(O)=O)Cc1ccc(OCCCC2CCNCC2)cc1
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-15-30(27,28)24-20(17-22(25)26)16-19-6-8-21(9-7-19)29-14-4-5-18-10-12-23-13-11-18/h6-9,18,20,23-24H,2-5,10-17H2,1H3,(H,25,26)/t20-/m0/s1
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n/an/a 600n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039569
PNG
((S)-3-(Butane-1-sulfonylamino)-4-[4-(4-piperidin-4...)
Show SMILES CCCCS(=O)(=O)N[C@H](CC(O)=O)Cc1ccc(OCCCCC2CCNCC2)cc1
Show InChI InChI=1S/C23H38N2O5S/c1-2-3-16-31(28,29)25-21(18-23(26)27)17-20-7-9-22(10-8-20)30-15-5-4-6-19-11-13-24-14-12-19/h7-10,19,21,24-25H,2-6,11-18H2,1H3,(H,26,27)/t21-/m0/s1
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n/an/a 140n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50004065
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-su...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to fibronectin


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039576
PNG
((S)-2-((E)-2-Phenyl-ethenesulfonylamino)-3-[4-(4-p...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C26H34N2O5S/c29-26(30)25(28-34(31,32)19-15-21-6-2-1-3-7-21)20-23-9-11-24(12-10-23)33-18-5-4-8-22-13-16-27-17-14-22/h1-3,6-7,9-12,15,19,22,25,27-28H,4-5,8,13-14,16-18,20H2,(H,29,30)/b19-15+/t25-/m0/s1
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n/an/a 43n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039580
PNG
((S)-2-(2-Phenyl-ethanesulfonylamino)-3-[4-(4-piper...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C26H36N2O5S/c29-26(30)25(28-34(31,32)19-15-21-6-2-1-3-7-21)20-23-9-11-24(12-10-23)33-18-5-4-8-22-13-16-27-17-14-22/h1-3,6-7,9-12,22,25,27-28H,4-5,8,13-20H2,(H,29,30)/t25-/m0/s1
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n/an/a 29n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039584
PNG
((R)-2-(Butane-1-sulfonylamino)-3-[4-(4-piperidin-4...)
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-/m1/s1
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n/an/a 800n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039590
PNG
((S)-2-Benzenesulfonylamino-3-[4-(4-piperidin-4-yl-...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H32N2O5S/c27-24(28)23(26-32(29,30)22-7-2-1-3-8-22)18-20-9-11-21(12-10-20)31-17-5-4-6-19-13-15-25-16-14-19/h1-3,7-12,19,23,25-26H,4-6,13-18H2,(H,27,28)/t23-/m0/s1
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n/an/a 18n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039591
PNG
((S)-2-Methanesulfonylamino-3-[4-(4-piperidin-4-yl-...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C19H30N2O5S/c1-27(24,25)21-18(19(22)23)14-16-5-7-17(8-6-16)26-13-3-2-4-15-9-11-20-12-10-15/h5-8,15,18,20-21H,2-4,9-14H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 63n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50004066
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-phenylmethan...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H30N2O5S/c23-14-6-1-2-7-15-29-20-12-10-18(11-13-20)16-21(22(25)26)24-30(27,28)17-19-8-4-3-5-9-19/h3-5,8-13,21,24H,1-2,6-7,14-17,23H2,(H,25,26)/t21-/m0/s1
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n/an/a 1.90E+3n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039592
PNG
((S)-3-[4-(4-Piperidin-4-yl-butoxy)-phenyl]-2-(prop...)
Show SMILES CCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C21H34N2O5S/c1-2-15-29(26,27)23-20(21(24)25)16-18-6-8-19(9-7-18)28-14-4-3-5-17-10-12-22-13-11-17/h6-9,17,20,22-23H,2-5,10-16H2,1H3,(H,24,25)/t20-/m0/s1
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n/an/a 23n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50004065
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-su...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 780n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039593
PNG
((S)-3-[4-(4-Piperidin-4-yl-butoxy)-phenyl]-2-(thio...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C22H30N2O5S2/c25-22(26)20(24-31(27,28)21-5-3-15-30-21)16-18-6-8-19(9-7-18)29-14-2-1-4-17-10-12-23-13-11-17/h3,5-9,15,17,20,23-24H,1-2,4,10-14,16H2,(H,25,26)/t20-/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 platelet aggregation as the concentration necessary to inhibit the change in light .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50004071
PNG
((S)-2-Phenylmethanesulfonylamino-3-[4-(4-piperidin...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H34N2O5S/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29)/t24-/m0/s1
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n/an/a 18n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039597
PNG
((S)-2-Acetylamino-3-[4-(4-piperidin-4-yl-butoxy)-p...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C20H30N2O4/c1-15(23)22-19(20(24)25)14-17-5-7-18(8-6-17)26-13-3-2-4-16-9-11-21-12-10-16/h5-8,16,19,21H,2-4,9-14H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1
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n/an/a 500n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039600
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-methanesulfo...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C16H26N2O5S/c1-24(21,22)18-15(16(19)20)12-13-6-8-14(9-7-13)23-11-5-3-2-4-10-17/h6-9,15,18H,2-5,10-12,17H2,1H3,(H,19,20)/t15-/m0/s1
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n/an/a 1.00E+4n/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 .


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50004065
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-su...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HUVEC attachment to human fibronectin


J Med Chem 35: 4640-2 (1993)


Article DOI: 10.1021/jm00102a020
BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50004066
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-phenylmethan...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H30N2O5S/c23-14-6-1-2-7-15-29-20-12-10-18(11-13-20)16-21(22(25)26)24-30(27,28)17-19-8-4-3-5-9-19/h3-5,8-13,21,24H,1-2,6-7,14-17,23H2,(H,25,26)/t21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.00E+3n/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.


J Med Chem 35: 4640-2 (1993)


Article DOI: 10.1021/jm00102a020
BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50004065
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-su...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to vitronectin


J Med Chem 37: 2537-51 (1994)


Article DOI: 10.1021/jm00042a007
BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair