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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-5/beta-1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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-5/beta-1


(Homo sapiens (human))
BDBM50423721
PNG
(CHEMBL595105)
Show SMILES Cc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C31H38N4O3/c1-20-9-12-32-28(17-20)33-19-25-10-13-35(14-11-25)26-7-5-24(6-8-26)18-27(31(37)38)34-30(36)29-22(3)15-21(2)16-23(29)4/h5-9,12,15-17,25,27H,10-11,13-14,18-19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141972
PNG
(US8927534, 11)
Show SMILES Cc1cc(C)c(C(=O)NC(Cc2ccc(cc2)N2CC(CNc3ccccn3)C2)C(O)=O)c(C)c1
Show InChI InChI=1/C28H32N4O3/c1-18-12-19(2)26(20(3)13-18)27(33)31-24(28(34)35)14-21-7-9-23(10-8-21)32-16-22(17-32)15-30-25-6-4-5-11-29-25/h4-13,22,24H,14-17H2,1-3H3,(H,29,30)(H,31,33)(H,34,35)
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n/an/a>100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141975
PNG
(US8927534, 20)
Show SMILES Cc1cc(C)c(C(=O)NC(Cc2ccc(cc2)N2CCC(CNc3nc4ccccc4[nH]3)CC2)C(O)=O)c(C)c1
Show InChI InChI=1/C32H37N5O3/c1-20-16-21(2)29(22(3)17-20)30(38)34-28(31(39)40)18-23-8-10-25(11-9-23)37-14-12-24(13-15-37)19-33-32-35-26-6-4-5-7-27(26)36-32/h4-11,16-17,24,28H,12-15,18-19H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,36)
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n/an/a>100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141976
PNG
(US8927534, 23)
Show SMILES Cc1cc(C)c(C(=O)NC(Cc2ccc(cc2)N2CCC(CC2)c2ccc3CCCNc3n2)C(O)=O)c(C)c1
Show InChI InChI=1/C32H38N4O3/c1-20-17-21(2)29(22(3)18-20)31(37)35-28(32(38)39)19-23-6-9-26(10-7-23)36-15-12-24(13-16-36)27-11-8-25-5-4-14-33-30(25)34-27/h6-11,17-18,24,28H,4-5,12-16,19H2,1-3H3,(H,33,34)(H,35,37)(H,38,39)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141978
PNG
(US8927534, 29)
Show SMILES CC1(CCCCC1)C(=O)NC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)C(O)=O
Show InChI InChI=1/C27H40N4O4/c1-27(13-3-2-4-14-27)26(35)30-22(25(33)34)18-19-11-16-31(17-12-19)23(32)10-9-21-8-7-20-6-5-15-28-24(20)29-21/h7-8,19,22H,2-6,9-18H2,1H3,(H,28,29)(H,30,35)(H,33,34)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141994
PNG
(US8927534, 269)
Show SMILES CCCNC(=O)NCC1CCN(CC1)c1ccc(CC(NC(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1/C29H40N4O4/c1-5-12-30-29(37)31-18-23-10-13-33(14-11-23)24-8-6-22(7-9-24)17-25(28(35)36)32-27(34)26-20(3)15-19(2)16-21(26)4/h6-9,15-16,23,25H,5,10-14,17-18H2,1-4H3,(H,32,34)(H,35,36)(H2,30,31,37)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141973
PNG
(US8927534, 114 | US8927534, 83)
Show SMILES Cc1ccnc(NCC2CN(C(=O)C2)c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1/C30H34N4O4/c1-18-9-10-31-26(13-18)32-16-23-15-27(35)34(17-23)24-7-5-22(6-8-24)14-25(30(37)38)33-29(36)28-20(3)11-19(2)12-21(28)4/h5-13,23,25H,14-17H2,1-4H3,(H,31,32)(H,33,36)(H,37,38)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141981
PNG
(US8927534, 120)
Show SMILES CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1/C30H35FN4O3/c1-3-23-18-24(31)16-20(2)28(23)29(36)34-26(30(37)38)17-21-7-9-25(10-8-21)35-14-11-22(12-15-35)19-33-27-6-4-5-13-32-27/h4-10,13,16,18,22,26H,3,11-12,14-15,17,19H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM50423736
PNG
(CHEMBL591543)
Show SMILES COc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C31H38N4O4/c1-20-15-21(2)29(22(3)16-20)30(36)34-27(31(37)38)17-23-5-7-25(8-6-23)35-13-10-24(11-14-35)19-33-28-18-26(39-4)9-12-32-28/h5-9,12,15-16,18,24,27H,10-11,13-14,17,19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141986
PNG
(US8927534, 262)
Show SMILES Cc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)c3ccccc3)C(O)=O)cc2)c1
Show InChI InChI=1/C28H32N4O3/c1-20-11-14-29-26(17-20)30-19-22-12-15-32(16-13-22)24-9-7-21(8-10-24)18-25(28(34)35)31-27(33)23-5-3-2-4-6-23/h2-11,14,17,22,25H,12-13,15-16,18-19H2,1H3,(H,29,30)(H,31,33)(H,34,35)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141990
PNG
(US8927534, 266)
Show SMILES CC(C)C(C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2cc(C)ccn2)CC1)C(O)=O)c1ccccc1
Show InChI InChI=1/C32H40N4O3/c1-22(2)30(26-7-5-4-6-8-26)31(37)35-28(32(38)39)20-24-9-11-27(12-10-24)36-17-14-25(15-18-36)21-34-29-19-23(3)13-16-33-29/h4-13,16,19,22,25,28,30H,14-15,17-18,20-21H2,1-3H3,(H,33,34)(H,35,37)(H,38,39)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (human))
BDBM141979
PNG
(US8927534, 75)
Show SMILES Cc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)C3(C)CCCCC3)C(O)=O)cc2)c1
Show InChI InChI=1/C29H40N4O3/c1-21-10-15-30-26(18-21)31-20-23-11-16-33(17-12-23)24-8-6-22(7-9-24)19-25(27(34)35)32-28(36)29(2)13-4-3-5-14-29/h6-10,15,18,23,25H,3-5,11-14,16-17,19-20H2,1-2H3,(H,30,31)(H,32,36)(H,34,35)
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n/an/a<100n/an/an/an/an/an/a



Shire Orphan Therapies GmbH

US Patent


Assay Description
Fibronectin was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates (Nalge Nu...


US Patent US8927534 (2015)

More data for this
Ligand-Target Pair