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Articleid 50029522

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))		BDBM50285198
PNG
(CHEMBL67131 | [(5S,11S,14S)-21-Fluoro-11-(3-guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2F
Show InChI InChI=1S/C26H37FN8O7/c1-13(2)21-25(42)35(3)17(8-5-9-30-26(28)29)24(41)32-12-18(36)33-16(10-19(37)38)23(40)31-11-14-6-4-7-15(20(14)27)22(39)34-21/h4,6-7,13,16-17,21H,5,8-12H2,1-3H3,(H,31,40)(H,32,41)(H,33,36)(H,34,39)(H,37,38)(H4,28,29,30)/t16-,17-,21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285199
PNG
(CHEMBL65617 | DMP-757 | [(5S,11S,14S)-11-(3-Guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)34(3)18(8-5-9-29-26(27)28)24(40)31-13-19(35)32-17(11-20(36)37)23(39)30-12-15-6-4-7-16(10-15)22(38)33-21/h4,6-7,10,14,17-18,21H,5,8-9,11-13H2,1-3H3,(H,30,39)(H,31,40)(H,32,35)(H,33,38)(H,36,37)(H4,27,28,29)/t17-,18-,21-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285198
PNG
(CHEMBL67131 | [(5S,11S,14S)-21-Fluoro-11-(3-guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2F
Show InChI InChI=1S/C26H37FN8O7/c1-13(2)21-25(42)35(3)17(8-5-9-30-26(28)29)24(41)32-12-18(36)33-16(10-19(37)38)23(40)31-11-14-6-4-7-15(20(14)27)22(39)34-21/h4,6-7,13,16-17,21H,5,8-12H2,1-3H3,(H,31,40)(H,32,41)(H,33,36)(H,34,39)(H,37,38)(H4,28,29,30)/t16-,17-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in vitro using fibrinogen binding assay

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285199
PNG
(CHEMBL65617 | DMP-757 | [(5S,11S,14S)-11-(3-Guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)34(3)18(8-5-9-29-26(27)28)24(40)31-13-19(35)32-17(11-20(36)37)23(39)30-12-15-6-4-7-16(10-15)22(38)33-21/h4,6-7,10,14,17-18,21H,5,8-9,11-13H2,1-3H3,(H,30,39)(H,31,40)(H,32,35)(H,33,38)(H,36,37)(H4,27,28,29)/t17-,18-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in vitro using fibrinogen binding assay

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285196
PNG
(CHEMBL291637 | [(5S,11S,14S)-11-(3-Guanidino-propy...)
Show SMILES CC(C)[C@@H]1NC(=O)c2ccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)o2
Show InChI InChI=1S/C24H36N8O8/c1-12(2)19-23(39)32(3)15(5-4-8-27-24(25)26)21(37)29-11-17(33)30-14(9-18(34)35)20(36)28-10-13-6-7-16(40-13)22(38)31-19/h6-7,12,14-15,19H,4-5,8-11H2,1-3H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t14-,15-,19-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285201
PNG
(CHEMBL431916 | [(5S,11S,14S)-11-(3-Guanidino-propy...)
Show SMILES CC(C)[C@@H]1NC(=O)c2ccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)[nH]2
Show InChI InChI=1S/C24H37N9O7/c1-12(2)19-23(40)33(3)16(5-4-8-27-24(25)26)22(39)29-11-17(34)31-15(9-18(35)36)20(37)28-10-13-6-7-14(30-13)21(38)32-19/h6-7,12,15-16,19,30H,4-5,8-11H2,1-3H3,(H,28,37)(H,29,39)(H,31,34)(H,32,38)(H,35,36)(H4,25,26,27)/t15-,16-,19-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285194
PNG
(CHEMBL66922 | [(5S,11S,14S)-11-(3-Guanidino-propyl...)
Show SMILES CC(C)[C@@H]1NC(=O)c2ccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)s2
Show InChI InChI=1S/C24H36N8O7S/c1-12(2)19-23(39)32(3)15(5-4-8-27-24(25)26)21(37)29-11-17(33)30-14(9-18(34)35)20(36)28-10-13-6-7-16(40-13)22(38)31-19/h6-7,12,14-15,19H,4-5,8-11H2,1-3H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t14-,15-,19-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285195
PNG
(CHEMBL63806 | [(Z)-(3R,9R,12R)-9-(3-Guanidino-prop...)
Show SMILES CC(C)[C@H]1NC(=O)\C=C/CCNC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)N(C)C1=O |c:7|
Show InChI InChI=1S/C23H38N8O7/c1-13(2)19-22(38)31(3)15(7-6-10-27-23(24)25)21(37)28-12-17(33)29-14(11-18(34)35)20(36)26-9-5-4-8-16(32)30-19/h4,8,13-15,19H,5-7,9-12H2,1-3H3,(H,26,36)(H,28,37)(H,29,33)(H,30,32)(H,34,35)(H4,24,25,27)/b8-4-/t14-,15-,19-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285200
PNG
(CHEMBL427766 | [(Z)-(3R,9R,12R)-9-(3-Guanidino-pro...)
Show SMILES CC(C)[C@H]1NC(=O)C\C=C/CNC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)N(C)C1=O |c:8|
Show InChI InChI=1S/C23H38N8O7/c1-13(2)19-22(38)31(3)15(7-6-10-27-23(24)25)21(37)28-12-17(33)29-14(11-18(34)35)20(36)26-9-5-4-8-16(32)30-19/h4-5,13-15,19H,6-12H2,1-3H3,(H,26,36)(H,28,37)(H,29,33)(H,30,32)(H,34,35)(H4,24,25,27)/b5-4-/t14-,15-,19-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285197
PNG
(CHEMBL63535 | [(4S,10S,13S)-10-(3-Guanidino-propyl...)
Show SMILES CC(C)[C@@H]1NC(=O)Cc2csc(NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)n2
Show InChI InChI=1S/C23H35N9O7S/c1-11(2)18-21(39)32(3)14(5-4-6-26-22(24)25)20(38)27-9-16(34)29-13(8-17(35)36)19(37)31-23-28-12(10-40-23)7-15(33)30-18/h10-11,13-14,18H,4-9H2,1-3H3,(H,27,38)(H,29,34)(H,30,33)(H,35,36)(H4,24,25,26)(H,28,31,37)/t13-,14-,18-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285202
PNG
(CHEMBL408663 | [(5S,11S,14S)-11-(3-Guanidino-propy...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)n2
Show InChI InChI=1S/C25H37N9O7/c1-13(2)20-24(41)34(3)17(8-5-9-28-25(26)27)23(40)30-12-18(35)32-16(10-19(36)37)21(38)29-11-14-6-4-7-15(31-14)22(39)33-20/h4,6-7,13,16-17,20H,5,8-12H2,1-3H3,(H,29,38)(H,30,40)(H,32,35)(H,33,39)(H,36,37)(H4,26,27,28)/t16-,17-,20-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%