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14 similar compounds to monomer 50004072

Compile data set for download or QSAR
Wt: 442.5
BDBM50004056
Wt: 428.5
BDBM50004059
Wt: 428.5
BDBM50004062
Wt: 400.4
BDBM50004063
Wt: 433.4
BDBM50004068
Wt: 414.4
BDBM50004070
Wt: 484.6
BDBM50039575
Wt: 455.5
BDBM50039585
Wt: 485.6
BDBM50039587
Wt: 394.5
BDBM50039589
Wt: 440.5
BDBM50039596
Wt: 426.5
BDBM50039598
Wt: 315.3
BDBM50043797
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Wt: 315.3
BDBM50043803
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50004056,50004059,50004062,50004063,50004068,50004070,50039575,50039585,50039587,50039589,50039596,50039598,50043797,50043803   
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
Stromelysin-1


(Homo sapiens (human))
BDBM50043803
PNG
((S)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length stromelysin (FLS)


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50043803
PNG
((S)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant stromelysin catalytic domain (SCD)


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50043797
PNG
((R)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1
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3.56E+5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant stromelysin catalytic domain (SCD)


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50043797
PNG
((R)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1
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3.77E+5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length stromelysin (FLS)


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039575
PNG
((S)-2-Benzyloxycarbonylamino-3-{4-[3-(1,1,3,3-tetr...)
Show SMILES CC(C)(C)CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H40N2O5/c1-27(2,3)20-28(4,5)29-16-9-17-34-23-14-12-21(13-15-23)18-24(25(31)32)30-26(33)35-19-22-10-7-6-8-11-22/h6-8,10-15,24,29H,9,16-20H2,1-5H3,(H,30,33)(H,31,32)/t24-/m0/s1
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n/an/a>1.00E+5n/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))
BDBM50004068
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-phenyl-propox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCc2ccccc2)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H27NO5/c28-25(29)24(27-26(30)32-19-22-10-5-2-6-11-22)18-21-13-15-23(16-14-21)31-17-7-12-20-8-3-1-4-9-20/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,27,30)(H,28,29)/t24-/m0/s1
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n/an/a>1.00E+6n/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))
BDBM50004056
PNG
((S)-3-[4-(8-Amino-octyloxy)-phenyl]-2-benzyloxycar...)
Show SMILES NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H34N2O5/c26-16-8-3-1-2-4-9-17-31-22-14-12-20(13-15-22)18-23(24(28)29)27-25(30)32-19-21-10-6-5-7-11-21/h5-7,10-15,23H,1-4,8-9,16-19,26H2,(H,27,30)(H,28,29)/t23-/m0/s1
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n/an/a 3.80E+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))
BDBM50004070
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-benzyloxycar...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H30N2O5/c24-14-6-1-2-7-15-29-20-12-10-18(11-13-20)16-21(22(26)27)25-23(28)30-17-19-8-4-3-5-9-19/h3-5,8-13,21H,1-2,6-7,14-17,24H2,(H,25,28)(H,26,27)/t21-/m0/s1
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n/an/a 2.60E+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))
BDBM50039585
PNG
((S)-2-Benzyloxycarbonylamino-3-{4-[3-(4-methyl-pip...)
Show SMILES CN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(O)=O)cc2)CC1
Show InChI InChI=1S/C25H33N3O5/c1-27-13-15-28(16-14-27)12-5-17-32-22-10-8-20(9-11-22)18-23(24(29)30)26-25(31)33-19-21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-19H2,1H3,(H,26,31)(H,29,30)/t23-/m0/s1
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n/an/a 5.20E+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
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50004062
PNG
((S)-3-[4-(7-Amino-heptyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a>4.50E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to 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))
BDBM50004062
PNG
((S)-3-[4-(7-Amino-heptyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HUVEC attachment to human fibrinogen


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))
BDBM50039589
PNG
((S)-2-tert-Butoxycarbonylamino-3-[4-(3-tert-butyla...)
Show SMILES CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)cc1
Show InChI InChI=1S/C21H34N2O5/c1-20(2,3)22-12-7-13-27-16-10-8-15(9-11-16)14-17(18(24)25)23-19(26)28-21(4,5)6/h8-11,17,22H,7,12-14H2,1-6H3,(H,23,26)(H,24,25)/t17-/m0/s1
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n/an/a 9.50E+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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50004062
PNG
((S)-3-[4-(7-Amino-heptyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a 3.15E+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))
BDBM50004062
PNG
((S)-3-[4-(7-Amino-heptyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a 2.60E+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))
BDBM50004063
PNG
((S)-3-[4-(5-Amino-pentyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H28N2O5/c23-13-5-2-6-14-28-19-11-9-17(10-12-19)15-20(21(25)26)24-22(27)29-16-18-7-3-1-4-8-18/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,27)(H,25,26)/t20-/m0/s1
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n/an/a 3.60E+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))
BDBM50039596
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-piperidin-4-y...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H32N2O5/c28-24(29)23(27-25(30)32-18-21-5-2-1-3-6-21)17-20-8-10-22(11-9-20)31-16-4-7-19-12-14-26-15-13-19/h1-3,5-6,8-11,19,23,26H,4,7,12-18H2,(H,27,30)(H,28,29)/t23-/m0/s1
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n/an/a 6.20E+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))
BDBM50004059
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-tert-butylami...)
Show SMILES CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c1-24(2,3)25-14-7-15-30-20-12-10-18(11-13-20)16-21(22(27)28)26-23(29)31-17-19-8-5-4-6-9-19/h4-6,8-13,21,25H,7,14-17H2,1-3H3,(H,26,29)(H,27,28)/t21-/m0/s1
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n/an/a 2.80E+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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50004062
PNG
((S)-3-[4-(7-Amino-heptyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a 1.47E+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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039598
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-pyrrolidin-1-...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCN2CCCC2)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C24H30N2O5/c27-23(28)22(25-24(29)31-18-20-7-2-1-3-8-20)17-19-9-11-21(12-10-19)30-16-6-15-26-13-4-5-14-26/h1-3,7-12,22H,4-6,13-18H2,(H,25,29)(H,27,28)/t22-/m0/s1
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n/an/a 2.30E+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))
BDBM50004056
PNG
((S)-3-[4-(8-Amino-octyloxy)-phenyl]-2-benzyloxycar...)
Show SMILES NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H34N2O5/c26-16-8-3-1-2-4-9-17-31-22-14-12-20(13-15-22)18-23(24(28)29)27-25(30)32-19-21-10-6-5-7-11-21/h5-7,10-15,23H,1-4,8-9,16-19,26H2,(H,27,30)(H,28,29)/t23-/m0/s1
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n/an/a 4.00E+4n/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))
BDBM50004068
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-phenyl-propox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCc2ccccc2)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H27NO5/c28-25(29)24(27-26(30)32-19-22-10-5-2-6-11-22)18-21-13-15-23(16-14-21)31-17-7-12-20-8-3-1-4-9-20/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,27,30)(H,28,29)/t24-/m0/s1
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n/an/a>1.00E+6n/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))
BDBM50004059
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-tert-butylami...)
Show SMILES CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c1-24(2,3)25-14-7-15-30-20-12-10-18(11-13-20)16-21(22(27)28)26-23(29)31-17-19-8-5-4-6-9-19/h4-6,8-13,21,25H,7,14-17H2,1-3H3,(H,26,29)(H,27,28)/t21-/m0/s1
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n/an/a 2.20E+4n/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))
BDBM50004070
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-benzyloxycar...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H30N2O5/c24-14-6-1-2-7-15-29-20-12-10-18(11-13-20)16-21(22(26)27)25-23(28)30-17-19-8-4-3-5-9-19/h3-5,8-13,21H,1-2,6-7,14-17,24H2,(H,25,28)(H,26,27)/t21-/m0/s1
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n/an/a 2.60E+4n/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))
BDBM50004063
PNG
((S)-3-[4-(5-Amino-pentyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H28N2O5/c23-13-5-2-6-14-28-19-11-9-17(10-12-19)15-20(21(25)26)24-22(27)29-16-18-7-3-1-4-8-18/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,27)(H,25,26)/t20-/m0/s1
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n/an/a 3.60E+4n/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
Stromelysin-1


(Homo sapiens (human))
BDBM50043797
PNG
((R)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1
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n/an/a 4.50E+5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length stromelysin (FLS).


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50043797
PNG
((R)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1
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n/an/a 4.32E+5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant stromelysin catalytic domain.


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50043803
PNG
((S)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant stromelysin catalytic domain.


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50043803
PNG
((S)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length stromelysin (FLS).


J Med Chem 37: 206-9 (1994)


Article DOI: 10.1021/jm00027a027
BindingDB Entry DOI: 10.7270/Q2X34WH1
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50039587
PNG
((S)-2-Benzyloxycarbonylamino-3-{4-[3-(3-dimethylam...)
Show SMILES CN(C)CC(C)(C)CNCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H39N3O5/c1-27(2,20-30(3)4)19-28-15-8-16-34-23-13-11-21(12-14-23)17-24(25(31)32)29-26(33)35-18-22-9-6-5-7-10-22/h5-7,9-14,24,28H,8,15-20H2,1-4H3,(H,29,33)(H,31,32)/t24-/m0/s1
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n/an/a 1.90E+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

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50004056,50004059,50004062,50004063,50004068,50004070,50039575,50039585,50039587,50039589,50039596,50039598,50043797,50043803
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM36126
JPEG
BDBM50043797
JPEG
CHEBI
MMDB
PC cid
PC sid
PC cid
PC sid
-3.061.53-4.592.246.9025



Japan Science and Technology Agency





J Org Chem 68: 5228-35 (2003)

BDBM36126
JPEG
BDBM50043803
JPEG
CHEBI
MMDB
PC cid
PC sid
PC cid
PC sid
-3.111.77-4.872.286.9025



Japan Science and Technology Agency





J Org Chem 68: 5228-35 (2003)