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PubMed code 15857114

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165956
PNG
((S)-2-{2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4-dih...)
Show SMILES NC(=N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc23)cc1
Show InChI InChI=1S/C31H31N5O8/c32-28(33)20-8-6-19(7-9-20)16-36-24-12-10-21(15-25(24)44-17-26(36)37)34-29(40)22(14-18-4-2-1-3-5-18)30(41)35-23(31(42)43)11-13-27(38)39/h1-10,12,15,22-23H,11,13-14,16-17H2,(H3,32,33)(H,34,40)(H,35,41)(H,38,39)(H,42,43)/t22?,23-/m0/s1
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Article
PubMed
206n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165952
PNG
(2-Benzyl-N-[4-(4-carbamimidoyl-benzyl)-3-oxo-3,4-d...)
Show SMILES COC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1
Show InChI InChI=1S/C27H26N4O5/c1-35-27(34)21(13-17-5-3-2-4-6-17)26(33)30-20-11-12-22-23(14-20)36-16-24(32)31(22)15-18-7-9-19(10-8-18)25(28)29/h2-12,14,21H,13,15-16H2,1H3,(H3,28,29)(H,30,33)
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PubMed
973n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165953
PNG
((S)-3-{[2-(4-Carbamimidoyl-benzyloxy)-4-methyl-3-o...)
Show SMILES CN1C(=O)C(OCc2ccc(cc2)C(N)=N)Oc2cc(ccc12)C(=O)N[C@@H](CC(O)=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O6/c1-31-21-12-11-19(25(34)30-20(14-23(32)33)17-5-3-2-4-6-17)13-22(21)37-27(26(31)35)36-15-16-7-9-18(10-8-16)24(28)29/h2-13,20,27H,14-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33)/t20-,27?/m0/s1
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PubMed
1.64E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165955
PNG
((S)-2-{2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4-dih...)
Show SMILES CCOC(=O)CC[C@H](NC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1)C(=O)OCC
Show InChI InChI=1S/C35H39N5O8/c1-3-46-31(42)17-15-27(35(45)47-4-2)39-34(44)26(18-22-8-6-5-7-9-22)33(43)38-25-14-16-28-29(19-25)48-21-30(41)40(28)20-23-10-12-24(13-11-23)32(36)37/h5-14,16,19,26-27H,3-4,15,17-18,20-21H2,1-2H3,(H3,36,37)(H,38,43)(H,39,44)/t26?,27-/m0/s1
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Article
PubMed
3.66E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165954
PNG
((S)-2-{(S)-2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4...)
Show SMILES CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1)C(=O)OCC
Show InChI InChI=1S/C35H39N5O8/c1-3-46-31(42)17-15-27(35(45)47-4-2)39-34(44)26(18-22-8-6-5-7-9-22)33(43)38-25-14-16-28-29(19-25)48-21-30(41)40(28)20-23-10-12-24(13-11-23)32(36)37/h5-14,16,19,26-27H,3-4,15,17-18,20-21H2,1-2H3,(H3,36,37)(H,38,43)(H,39,44)/t26-,27+/m1/s1
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PubMed
3.94E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165957
PNG
(2-Benzyl-N-[4-(4-carbamimidoyl-benzyl)-3-oxo-3,4-d...)
Show SMILES NC(=N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(O)=O)ccc23)cc1
Show InChI InChI=1S/C26H24N4O5/c27-24(28)18-8-6-17(7-9-18)14-30-21-11-10-19(13-22(21)35-15-23(30)31)29-25(32)20(26(33)34)12-16-4-2-1-3-5-16/h1-11,13,20H,12,14-15H2,(H3,27,28)(H,29,32)(H,33,34)
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PubMed
3.94E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165959
PNG
((R)-2-Benzyl-N-[4-(4-carbamimidoyl-benzyl)-3-oxo-3...)
Show SMILES CCOC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1
Show InChI InChI=1S/C28H28N4O5/c1-2-36-28(35)22(14-18-6-4-3-5-7-18)27(34)31-21-12-13-23-24(15-21)37-17-25(33)32(23)16-19-8-10-20(11-9-19)26(29)30/h3-13,15,22H,2,14,16-17H2,1H3,(H3,29,30)(H,31,34)/t22-/m1/s1
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Article
PubMed
5.19E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165960
PNG
(CHEMBL264985 | {2-[4-(4-Carbamimidoyl-benzyl)-3-ox...)
Show SMILES CCOC(=O)CNC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1
Show InChI InChI=1S/C30H31N5O6/c1-2-40-27(37)16-33-29(38)23(14-19-6-4-3-5-7-19)30(39)34-22-12-13-24-25(15-22)41-18-26(36)35(24)17-20-8-10-21(11-9-20)28(31)32/h3-13,15,23H,2,14,16-18H2,1H3,(H3,31,32)(H,33,38)(H,34,39)
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Article
PubMed
6.84E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165962
PNG
((S)-2-{2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4-dih...)
Show SMILES CCOC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1
Show InChI InChI=1S/C31H33N5O6/c1-3-41-31(40)19(2)34-29(38)24(15-20-7-5-4-6-8-20)30(39)35-23-13-14-25-26(16-23)42-18-27(37)36(25)17-21-9-11-22(12-10-21)28(32)33/h4-14,16,19,24H,3,15,17-18H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t19-,24?/m0/s1
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PubMed
7.30E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165961
PNG
((S)-3-{[2-(4-Carbamimidoyl-benzyloxy)-4-methyl-3-o...)
Show SMILES CCOC(=O)C[C@H](NC(=O)c1ccc2N(C)C(=O)C(OCc3ccc(cc3)C(N)=N)Oc2c1)c1ccccc1
Show InChI InChI=1S/C29H30N4O6/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35)/t22-,29?/m0/s1
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PubMed
2.46E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50165958
PNG
((S)-2-{(S)-2-[4-(4-Carbamimidoyl-benzyl)-3-oxo-3,4...)
Show SMILES CCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2N(Cc3ccc(cc3)C(N)=N)C(=O)COc2c1
Show InChI InChI=1S/C31H33N5O6/c1-3-41-31(40)19(2)34-29(38)24(15-20-7-5-4-6-8-20)30(39)35-23-13-14-25-26(16-23)42-18-27(37)36(25)17-21-9-11-22(12-10-21)28(32)33/h4-14,16,19,24H,3,15,17-18H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t19-,24-/m0/s1
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Article
PubMed
5.91E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


J Med Chem 48: 3110-3 (2005)


Article DOI: 10.1021/jm048984g
BindingDB Entry DOI: 10.7270/Q2K0752H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%