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Compile Data Set for Download or QSAR

Found 54 hits of ic50 for UniProtKB: P08648   
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 alpha5beta1


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199411
PNG
(CHEMBL3951678 | US10131658, Compound 87)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300918
PNG
(US10131658, Compound 5)
Show SMILES NC(=N)NCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300932
PNG
(US10131658, Compound 203)
Show SMILES NC(=N)Nc1cccc(CC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)c1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199345
PNG
(CHEMBL3893700 | US10131658, Compound 201)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300946
PNG
(US10131658, Compound 213)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300939
PNG
(BDBM300948 | US10131658, Compound 198)
Show SMILES CNCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300949
PNG
(US10131658, Compound 215)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N1CCCC1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCNC(N)=N)cc1)C(O)=O |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;$|
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha-5


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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


(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/a9.64



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 alpha5beta1


(Homo sapiens (Human))
BDBM300917
PNG
(US10131658, Compound 4)
Show SMILES NC(=N)NCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300916
PNG
(US10131658, Compound 3)
Show SMILES NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300915
PNG
(US10131658, Compound 2)
Show SMILES NCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300923
PNG
(US10131658, Compound 10)
Show SMILES NC(=N)NCCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199405
PNG
(CHEMBL3927311 | US10131658, Compound 214)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCNC(N)=N)cc1)C(O)=O |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199399
PNG
(CHEMBL3909977 | US10131658, Compound 212)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199398
PNG
(CHEMBL3952235 | US10131658, Compound 211)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199411
PNG
(CHEMBL3951678 | US10131658, Compound 87)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:16|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300941
PNG
(US10131658, Compound 209)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC(=N)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300940
PNG
(US10131658, Compound 208)
Show SMILES Cc1cnc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)c(C)c1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199339
PNG
(CHEMBL3914945 | US10131658, Compound 60)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199197
PNG
(CHEMBL3923968 | US10131658, Compound 11)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r,t:17|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300926
PNG
(US10131658, Compound 196)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)N[C@@H](CCNC(N)=N)C(=O)Nc3ccc(C[C@H](NC(=O)C4CCCN4S(=O)(=O)c4ccccc4)C(O)=O)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:47.48,32.32,(22.64,-14.99,;23.41,-13.65,;22.64,-12.32,;23.41,-10.98,;22.64,-9.65,;21.1,-12.32,;20.33,-10.98,;18.79,-10.98,;18.02,-12.32,;16.48,-12.32,;15.71,-10.98,;16.48,-9.65,;15.71,-8.32,;14.17,-8.32,;13.4,-9.65,;14.17,-10.98,;13.4,-12.32,;11.86,-12.32,;12.63,-10.98,;13.4,-13.86,;13.4,-6.98,;12.63,-8.32,;14.94,-6.98,;12.63,-5.65,;11.09,-5.65,;10.32,-4.32,;8.78,-4.32,;8.01,-2.98,;6.47,-2.98,;5.7,-1.65,;6.47,-.31,;4.16,-1.65,;3.07,-.56,;3.47,.93,;4.95,1.33,;5.35,2.81,;6.84,3.21,;7.24,4.7,;7.93,2.12,;1.58,-.96,;1.18,-2.45,;.49,.13,;-1,-.27,;-1.39,-1.75,;-2.88,-2.15,;-3.97,-1.06,;-5.46,-1.46,;-6.55,-.37,;-8.03,-.77,;-9.12,.32,;-8.73,1.8,;-10.61,-.08,;-11.09,-1.55,;-12.63,-1.55,;-13.1,-.08,;-11.86,.82,;-11.86,2.36,;-10.32,2.36,;-13.4,2.36,;-11.86,3.9,;-10.52,4.67,;-10.52,6.21,;-11.86,6.98,;-13.19,6.21,;-13.19,4.67,;-6.15,1.11,;-4.66,1.51,;-7.24,2.2,;-3.57,.42,;-2.08,.82,;15.71,-13.65,;14.17,-13.65,;13.4,-14.98,;14.17,-16.32,;15.71,-16.32,;16.48,-14.99,;18.02,-14.99,;18.79,-13.65,;20.33,-13.65,;13.4,-17.65,;11.86,-17.65,;11.09,-18.99,;14.17,-18.99,;13.4,-20.32,)|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300927
PNG
(US10131658, Compound 197)
Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-c1ccc2-[#6](=[#6]-3-[#6]=[#6]\[#6](-[#6]-[#6]-3-[#8]-c2c1)=[#7+](/[#6]-[#6])-[#6]-[#6])-c1ccc(cc1S([#8-])(=O)=O)S(=O)(=O)[#7]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-c1ccc(-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-2-[#6]-[#6]-[#6]-[#7]-2S(=O)(=O)c2ccccc2)-[#6](-[#8])=O)cc1 |r,c:11,t:9|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300928
PNG
(US10131658, Compound 63)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCc2ccc3CCCNc3n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|
PDB

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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199400
PNG
(CHEMBL3899210 | US10131658, Compound 200)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199407
PNG
(CHEMBL3902668 | US10131658, Compound 202)
Show SMILES NC(=N)N[C@H]1CC[C@H](CC1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r,wU:18.18,7.10,4.3,wD:22.22,(45.31,-17.29,;45.36,-15.75,;46.72,-15.02,;44.05,-14.93,;42.69,-15.66,;42.64,-17.2,;41.29,-17.92,;39.98,-17.11,;40.02,-15.57,;41.38,-14.85,;38.64,-17.84,;38.59,-19.38,;37.32,-17.03,;35.97,-17.76,;35.92,-19.3,;34.56,-20.03,;33.26,-19.21,;31.9,-19.94,;31.85,-21.48,;30.49,-22.21,;29.18,-21.4,;29.23,-19.86,;27.83,-22.13,;27.34,-23.59,;25.8,-23.6,;25.33,-22.13,;26.58,-21.22,;26.57,-19.68,;27.66,-18.58,;28.07,-20.07,;25.24,-18.91,;25.25,-17.38,;23.92,-16.61,;22.59,-17.38,;22.59,-18.92,;23.92,-19.68,;33.16,-22.29,;34.52,-21.56,;33.11,-23.83,;33.3,-17.68,;34.65,-16.95,)|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199401
PNG
(CHEMBL3970391 | US10131658, Compound 204)
Show SMILES Cc1ccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)nc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199410
PNG
(CHEMBL3933968 | US10131658, Compound 205)
Show SMILES Cc1cccc(NCCCC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(O)=O)cc2)n1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300935
PNG
(US10131658, Compound 93)
Show SMILES NC(=N)NC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199333
PNG
(CHEMBL3942926 | US10131658, Compound 61)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCNc2ccccn2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300937
PNG
(US10131658, Compound 206)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCCc2ccc3CCCNc3n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300938
PNG
(US10131658, Compound 207)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCc2ccc3CCCNc3n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 |r|
PDB

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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300939
PNG
(BDBM300948 | US10131658, Compound 198)
Show SMILES CNCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300914
PNG
(US10131658, Compound 1)
Show SMILES NCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300922
PNG
(US10131658, Compound 9)
Show SMILES NCCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300920
PNG
(US10131658, Compound 7)
Show SMILES NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent




US Patent US10131658 (2018)


Article DOI: 10.1016/j.bmcl.2007.02.049
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
More data for this
Ligand-Target Pair
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