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Compile Data Set for Download or QSAR

Found 20 hits from 3-Dimensional Pharmaceuticals, Inc   
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
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409948
PNG
(CHEMBL363098)
Show SMILES CC1(C)C2CCC1(CC2)S(=O)(=O)NC(CNC(=O)c1cc2cc(OCCONC(N)=N)ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C24H34N6O7S/c1-23(2)15-5-7-24(23,8-6-15)38(34,35)30-19(21(32)33)13-27-20(31)18-12-14-11-16(3-4-17(14)28-18)36-9-10-37-29-22(25)26/h3-4,11-12,15,19,28,30H,5-10,13H2,1-2H3,(H,27,31)(H,32,33)(H4,25,26,29)
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n/an/a 0.400n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50150956
PNG
(CHEMBL186712 | Imidazolyl O-guanidinium analogue)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H24N6O7S/c22-21(23)26-34-9-8-33-14-6-7-16-13(10-14)11-17(25-16)19(28)24-12-18(20(29)30)27-35(31,32)15-4-2-1-3-5-15/h1-7,10-11,18,25,27H,8-9,12H2,(H,24,28)(H,29,30)(H4,22,23,26)
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n/an/a 3.40n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50150958
PNG
(CHEMBL433785 | Imidazolyl O-guanidinium analogue)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
Show InChI InChI=1S/C21H22Cl2N6O7S/c22-12-7-13(23)9-15(8-12)37(33,34)29-18(20(31)32)10-26-19(30)17-6-11-5-14(1-2-16(11)27-17)35-3-4-36-28-21(24)25/h1-2,5-9,18,27,29H,3-4,10H2,(H,26,30)(H,31,32)(H4,24,25,28)
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n/an/a 6.10n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409947
PNG
(CHEMBL359601)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C23H26N6O7/c24-22(25)29-36-9-8-34-16-6-7-17-15(10-16)11-18(27-17)20(30)26-12-19(21(31)32)28-23(33)35-13-14-4-2-1-3-5-14/h1-7,10-11,19,27H,8-9,12-13H2,(H,26,30)(H,28,33)(H,31,32)(H4,24,25,29)
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n/an/a 7.20n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409940
PNG
(CHEMBL185580)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(CNC(=O)c1cc2cc(OCCONC(N)=N)ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C22H26N6O7S/c1-13-2-5-16(6-3-13)36(32,33)28-19(21(30)31)12-25-20(29)18-11-14-10-15(4-7-17(14)26-18)34-8-9-35-27-22(23)24/h2-7,10-11,19,26,28H,8-9,12H2,1H3,(H,25,29)(H,30,31)(H4,23,24,27)
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n/an/a 9n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409942
PNG
(CHEMBL183253)
Show SMILES CCCCS(=O)(=O)NC(CNC(=O)c1cc2cc(OCCONC(N)=N)ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C19H28N6O7S/c1-2-3-8-33(29,30)25-16(18(27)28)11-22-17(26)15-10-12-9-13(4-5-14(12)23-15)31-6-7-32-24-19(20)21/h4-5,9-10,16,23,25H,2-3,6-8,11H2,1H3,(H,22,26)(H,27,28)(H4,20,21,24)
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n/an/a 10.5n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50150956
PNG
(CHEMBL186712 | Imidazolyl O-guanidinium analogue)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H24N6O7S/c22-21(23)26-34-9-8-33-14-6-7-16-13(10-14)11-17(25-16)19(28)24-12-18(20(29)30)27-35(31,32)15-4-2-1-3-5-15/h1-7,10-11,18,25,27H,8-9,12H2,(H,24,28)(H,29,30)(H4,22,23,26)
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n/an/a 13n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha IIb beta IIIa fibrinogen protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409945
PNG
(CHEMBL426254)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NC(CC(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H21Cl2N5O5/c22-13-5-11(6-14(23)9-13)17(10-19(29)30)27-20(31)18-8-12-7-15(1-2-16(12)26-18)32-3-4-33-28-21(24)25/h1-2,5-9,17,26H,3-4,10H2,(H,27,31)(H,29,30)(H4,24,25,28)
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n/an/a>20n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50150958
PNG
(CHEMBL433785 | Imidazolyl O-guanidinium analogue)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
Show InChI InChI=1S/C21H22Cl2N6O7S/c22-12-7-13(23)9-15(8-12)37(33,34)29-18(20(31)32)10-26-19(30)17-6-11-5-14(1-2-16(11)27-17)35-3-4-36-28-21(24)25/h1-2,5-9,18,27,29H,3-4,10H2,(H,26,30)(H,31,32)(H4,24,25,28)
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n/an/a 25n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha IIb beta IIIa fibrinogen protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50150957
PNG
(2-Benzenesulfonylamino-3-[(5-{2-[N-(4,5-dihydro-1H...)
Show SMILES OC(=O)C(CNC(=O)c1cc2cc(OCCONC3=NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H26N6O7S/c30-21(26-14-20(22(31)32)29-37(33,34)17-4-2-1-3-5-17)19-13-15-12-16(6-7-18(15)27-19)35-10-11-36-28-23-24-8-9-25-23/h1-7,12-13,20,27,29H,8-11,14H2,(H,26,30)(H,31,32)(H2,24,25,28)
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n/an/a 100n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409941
PNG
(CHEMBL185374)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(CNC(=O)c1cc2cc(OCCONC(=N)NC(=O)OC(C)(C)C)ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C27H34N6O9S/c1-16-5-8-19(9-6-16)43(38,39)33-22(24(35)36)15-29-23(34)21-14-17-13-18(7-10-20(17)30-21)40-11-12-41-32-25(28)31-26(37)42-27(2,3)4/h5-10,13-14,22,30,33H,11-12,15H2,1-4H3,(H,29,34)(H,35,36)(H3,28,31,32,37)
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n/an/a 130n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50150957
PNG
(2-Benzenesulfonylamino-3-[(5-{2-[N-(4,5-dihydro-1H...)
Show SMILES OC(=O)C(CNC(=O)c1cc2cc(OCCONC3=NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H26N6O7S/c30-21(26-14-20(22(31)32)29-37(33,34)17-4-2-1-3-5-17)19-13-15-12-16(6-7-18(15)27-19)35-10-11-36-28-23-24-8-9-25-23/h1-7,12-13,20,27,29H,8-11,14H2,(H,26,30)(H,31,32)(H2,24,25,28)
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n/an/a 170n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha IIb beta IIIa fibrinogen protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409949
PNG
(CHEMBL185557)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NC(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H24N6O6/c23-22(24)28-34-9-8-33-15-6-7-16-14(10-15)11-17(26-16)20(30)25-12-18(21(31)32)27-19(29)13-4-2-1-3-5-13/h1-7,10-11,18,26H,8-9,12H2,(H,25,30)(H,27,29)(H,31,32)(H4,23,24,28)
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n/an/a 310n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha5


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50150958
PNG
(CHEMBL433785 | Imidazolyl O-guanidinium analogue)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
Show InChI InChI=1S/C21H22Cl2N6O7S/c22-12-7-13(23)9-15(8-12)37(33,34)29-18(20(31)32)10-26-19(30)17-6-11-5-14(1-2-16(11)27-17)35-3-4-36-28-21(24)25/h1-2,5-9,18,27,29H,3-4,10H2,(H,26,30)(H,31,32)(H4,24,25,28)
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n/an/a>1.00E+3n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha 5 beta 1 fibronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-5/Vitronectin receptor alpha


(Homo sapiens)
BDBM50150956
PNG
(CHEMBL186712 | Imidazolyl O-guanidinium analogue)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H24N6O7S/c22-21(23)26-34-9-8-33-14-6-7-16-13(10-14)11-17(25-16)19(28)24-12-18(20(29)30)27-35(31,32)15-4-2-1-3-5-15/h1-7,10-11,18,25,27H,8-9,12H2,(H,24,28)(H,29,30)(H4,22,23,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 5 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409946
PNG
(CHEMBL184606)
Show SMILES NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H26N6O5/c23-22(24)28-33-9-8-32-16-6-7-17-15(10-16)11-18(27-17)20(29)26-13-19(21(30)31)25-12-14-4-2-1-3-5-14/h1-7,10-11,19,25,27H,8-9,12-13H2,(H,26,29)(H,30,31)(H4,23,24,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409944
PNG
(CHEMBL184638)
Show SMILES NC(CNC(=O)c1cc2cc(OCCONC(N)=N)ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C15H20N6O5/c16-10(14(23)24)7-19-13(22)12-6-8-5-9(1-2-11(8)20-12)25-3-4-26-21-15(17)18/h1-2,5-6,10,20H,3-4,7,16H2,(H,19,22)(H,23,24)(H4,17,18,21)
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n/an/a>2.00E+4n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-5/Vitronectin receptor alpha


(Homo sapiens)
BDBM50150957
PNG
(2-Benzenesulfonylamino-3-[(5-{2-[N-(4,5-dihydro-1H...)
Show SMILES OC(=O)C(CNC(=O)c1cc2cc(OCCONC3=NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H26N6O7S/c30-21(26-14-20(22(31)32)29-37(33,34)17-4-2-1-3-5-17)19-13-15-12-16(6-7-18(15)27-19)35-10-11-36-28-23-24-8-9-25-23/h1-7,12-13,20,27,29H,8-11,14H2,(H,26,30)(H,31,32)(H2,24,25,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 5 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha5


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50150957
PNG
(2-Benzenesulfonylamino-3-[(5-{2-[N-(4,5-dihydro-1H...)
Show SMILES OC(=O)C(CNC(=O)c1cc2cc(OCCONC3=NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H26N6O7S/c30-21(26-14-20(22(31)32)29-37(33,34)17-4-2-1-3-5-17)19-13-15-12-16(6-7-18(15)27-19)35-10-11-36-28-23-24-8-9-25-23/h1-7,12-13,20,27,29H,8-11,14H2,(H,26,30)(H,31,32)(H2,24,25,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha 5 beta 1 fibronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50409943
PNG
(CHEMBL367809)
Show SMILES OC(=O)C(CNC(=O)c1cc2cc(OCCONC(=O)NCc3ccccc3)ccc2[nH]1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H31N5O8/c36-27(31-18-26(28(37)38)34-30(40)42-19-21-9-5-2-6-10-21)25-16-22-15-23(11-12-24(22)33-25)41-13-14-43-35-29(39)32-17-20-7-3-1-4-8-20/h1-12,15-16,26,33H,13-14,17-19H2,(H,31,36)(H,34,40)(H,37,38)(H2,32,35,39)
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n/an/a>2.00E+4n/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against alpha v beta 3 vitronectin protein interaction was measured by ELISA


Bioorg Med Chem Lett 14: 4553-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.017
BindingDB Entry DOI: 10.7270/Q2RR200S
More data for this
Ligand-Target Pair