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Compile Data Set for Download or QSAR

Found 42 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha5beta1'   
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 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
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C24H30N6O6S/c25-24(26)27-13-12-21(31)28-17-10-8-16(9-11-17)15-19(23(33)34)29-22(32)20-7-4-14-30(20)37(35,36)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27)/t19-,20-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C29H32N6O6S/c30-29(31)33-22-7-4-6-20(16-22)18-26(36)32-21-13-11-19(12-14-21)17-24(28(38)39)34-27(37)25-10-5-15-35(25)42(40,41)23-8-2-1-3-9-23/h1-4,6-9,11-14,16,24-25H,5,10,15,17-18H2,(H,32,36)(H,34,37)(H,38,39)(H4,30,31,33)/t24-,25-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C32H41N7O6S/c1-38(2)26-10-5-9-24-23(26)8-6-12-28(24)46(44,45)39-19-7-11-27(39)30(41)37-25(31(42)43)20-21-14-16-22(17-15-21)36-29(40)13-3-4-18-35-32(33)34/h5-6,8-10,12,14-17,25,27H,3-4,7,11,13,18-20H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H4,33,34,35)/t25-,27?/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C33H48N8O7S/c1-36-19-7-3-6-14-29(42)39-26(12-8-20-37-33(34)35)30(43)38-24-17-15-23(16-18-24)22-27(32(45)46)40-31(44)28-13-9-21-41(28)49(47,48)25-10-4-2-5-11-25/h2,4-5,10-11,15-18,26-28,36H,3,6-9,12-14,19-22H2,1H3,(H,38,43)(H,39,42)(H,40,44)(H,45,46)(H4,34,35,37)/t26-,27+,28?/m1/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C30H35N5O6S/c36-28(13-8-19-32-27-12-4-6-18-31-27)33-23-16-14-22(15-17-23)21-25(30(38)39)34-29(37)26-11-5-7-20-35(26)42(40,41)24-9-2-1-3-10-24/h1-4,6,9-10,12,14-18,25-26H,5,7-8,11,13,19-21H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C23H28N6O6S/c24-23(25)26-14-20(30)27-16-10-8-15(9-11-16)13-18(22(32)33)28-21(31)19-7-4-12-29(19)36(34,35)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26)/t18-,19-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C24H30N4O6S/c25-14-4-9-22(29)26-18-12-10-17(11-13-18)16-20(24(31)32)27-23(30)21-8-5-15-28(21)35(33,34)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16,25H2,(H,26,29)(H,27,30)(H,31,32)/t20-,21-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C23H28N4O6S/c24-13-12-21(28)25-17-10-8-16(9-11-17)15-19(23(30)31)26-22(29)20-7-4-14-27(20)34(32,33)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15,24H2,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-14-10-19(11-15-21)25(35)31-20-12-8-18(9-13-20)17-23(27(37)38)33-26(36)24-7-4-16-34(24)41(39,40)22-5-2-1-3-6-22/h1-3,5-6,8-15,23-24H,4,7,16-17H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C27H36N6O6S/c1-17-13-18(2)15-21(14-17)40(38,39)33-12-4-5-23(33)25(35)32-22(26(36)37)16-19-7-9-20(10-8-19)31-24(34)6-3-11-30-27(28)29/h7-10,13-15,22-23H,3-6,11-12,16H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-6-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-4-5-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-4-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-5-7-17-33(23)40(38,39)21-8-2-1-3-9-21/h1-3,8-9,12-15,22-23H,4-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C31H35N5O6S/c32-29(23-9-3-1-4-10-23)33-19-7-14-28(37)34-24-17-15-22(16-18-24)21-26(31(39)40)35-30(38)27-13-8-20-36(27)43(41,42)25-11-5-2-6-12-25/h1-6,9-12,15-18,26-27H,7-8,13-14,19-21H2,(H2,32,33)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C31H37N5O6S/c1-21-18-22(2)29(33-20-21)32-16-6-11-28(37)34-24-14-12-23(13-15-24)19-26(31(39)40)35-30(38)27-10-7-17-36(27)43(41,42)25-8-4-3-5-9-25/h3-5,8-9,12-15,18,20,26-27H,6-7,10-11,16-17,19H2,1-2H3,(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)30-16-6-2-5-11-24(34)31-20-14-12-19(13-15-20)18-22(26(36)37)32-25(35)23-10-7-17-33(23)40(38,39)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22-23H,2,5-7,10-11,16-18H2,(H,31,34)(H,32,35)(H,36,37)(H4,28,29,30)/t22-,23-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C29H38N6O6S/c36-26(11-4-5-16-30-29-31-17-7-18-32-29)33-22-14-12-21(13-15-22)20-24(28(38)39)34-27(37)25-10-6-19-35(25)42(40,41)23-8-2-1-3-9-23/h1-3,8-9,12-15,24-25H,4-7,10-11,16-20H2,(H,33,36)(H,34,37)(H,38,39)(H2,30,31,32)/t24-,25-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C28H36N6O6S/c35-25(10-4-5-15-29-28-30-16-17-31-28)32-21-13-11-20(12-14-21)19-23(27(37)38)33-26(36)24-9-6-18-34(24)41(39,40)22-7-2-1-3-8-22/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,32,35)(H,33,36)(H,37,38)(H2,29,30,31)/t23-,24-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C58H72N10O13S3/c1-5-66(6-2)40-24-27-44-50(35-40)81-51-36-41(67(7-3)8-4)25-28-45(51)54(44)46-29-26-43(37-52(46)84(78,79)80)82(74,75)62-31-14-10-13-19-53(69)64-47(30-32-61-58(59)60)55(70)63-39-22-20-38(21-23-39)34-48(57(72)73)65-56(71)49-18-15-33-68(49)83(76,77)42-16-11-9-12-17-42/h9,11-12,16-17,20-29,35-37,47-49,62H,5-8,10,13-15,18-19,30-34H2,1-4H3,(H8-,59,60,61,63,64,65,69,70,71,72,73,78,79,80)/t47-,48-,49?/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300927
PNG
(US10131658, Compound 197)
Show SMILES CCN(CC)c1ccc2C(=C3C=CC(CC3Oc2c1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NOCCOCCOCCOCCC(=O)N[C@@H](CCNC(N)=N)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C61H80N10O17S3/c1-5-69(6-2)43-20-23-47-53(38-43)88-54-39-44(70(7-3)8-4)21-24-48(54)57(47)49-25-22-46(40-55(49)91(81,82)83)89(77,78)68-87-36-35-86-34-33-85-32-31-84-30-27-56(72)66-50(26-28-64-61(62)63)58(73)65-42-18-16-41(17-19-42)37-51(60(75)76)67-59(74)52-15-12-29-71(52)90(79,80)45-13-10-9-11-14-45/h9-11,13-14,16-25,38,40,50-52,54,68H,5-8,12,15,26-37,39H2,1-4H3,(H8-,62,63,64,65,66,67,72,73,74,75,76,81,82,83)/t50-,51-,52?,54?/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C32H37N5O6S/c38-29(12-4-8-24-18-15-23-7-5-19-33-30(23)35-24)34-25-16-13-22(14-17-25)21-27(32(40)41)36-31(39)28-11-6-20-37(28)44(42,43)26-9-2-1-3-10-26/h1-3,9-10,13-18,27-28H,4-8,11-12,19-21H2,(H,33,35)(H,34,38)(H,36,39)(H,40,41)/t27-,28-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C28H36N6O6S/c29-28(30)32-21-14-10-19(11-15-21)25(35)31-20-12-8-18(9-13-20)17-23(27(37)38)33-26(36)24-7-4-16-34(24)41(39,40)22-5-2-1-3-6-22/h1-3,5-6,8-9,12-13,19,21,23-24H,4,7,10-11,14-17H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t19-,21+,23-,24-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C30H35N5O6S/c1-21-11-16-27(32-20-21)31-17-5-10-28(36)33-23-14-12-22(13-15-23)19-25(30(38)39)34-29(37)26-9-6-18-35(26)42(40,41)24-7-3-2-4-8-24/h2-4,7-8,11-16,20,25-26H,5-6,9-10,17-19H2,1H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C30H35N5O6S/c1-21-8-5-12-27(32-21)31-18-6-13-28(36)33-23-16-14-22(15-17-23)20-25(30(38)39)34-29(37)26-11-7-19-35(26)42(40,41)24-9-3-2-4-10-24/h2-5,8-10,12,14-17,25-26H,6-7,11,13,18-20H2,1H3,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C25H30N6O7S/c26-25(27)30-22(33)13-12-21(32)28-17-10-8-16(9-11-17)15-19(24(35)36)29-23(34)20-7-4-14-31(20)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,32)(H,29,34)(H,35,36)(H4,26,27,30,33)/t19-,20-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C30H35N5O6S/c36-28(13-5-7-19-32-27-12-4-6-18-31-27)33-23-16-14-22(15-17-23)21-25(30(38)39)34-29(37)26-11-8-20-35(26)42(40,41)24-9-2-1-3-10-24/h1-4,6,9-10,12,14-18,25-26H,5,7-8,11,13,19-21H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t25-,26-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C33H39N5O6S/c39-30(13-5-4-9-25-19-16-24-8-6-20-34-31(24)36-25)35-26-17-14-23(15-18-26)22-28(33(41)42)37-32(40)29-12-7-21-38(29)45(43,44)27-10-2-1-3-11-27/h1-3,10-11,14-19,28-29H,4-9,12-13,20-22H2,(H,34,36)(H,35,39)(H,37,40)(H,41,42)/t28-,29-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C31H35N5O6S/c37-28(17-16-24-15-12-22-6-4-18-32-29(22)34-24)33-23-13-10-21(11-14-23)20-26(31(39)40)35-30(38)27-9-5-19-36(27)43(41,42)25-7-2-1-3-8-25/h1-3,7-8,10-15,26-27H,4-6,9,16-20H2,(H,32,34)(H,33,37)(H,35,38)(H,39,40)/t26-,27-/m0/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C33H48N8O7S/c1-36-19-7-3-6-14-29(42)39-26(12-8-20-37-33(34)35)30(43)38-24-17-15-23(16-18-24)22-27(32(45)46)40-31(44)28-13-9-21-41(28)49(47,48)25-10-4-2-5-11-25/h2,4-5,10-11,15-18,26-28,36H,3,6-9,12-14,19-22H2,1H3,(H,38,43)(H,39,42)(H,40,44)(H,45,46)(H4,34,35,37)/t26-,27+,28?/m1/s1
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The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C22H26N4O6S/c23-14-20(27)24-16-10-8-15(9-11-16)13-18(22(29)30)25-21(28)19-7-4-12-26(19)33(31,32)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,24,27)(H,25,28)(H,29,30)/t18-,19-/m0/s1
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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


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C26H34N4O6S/c27-16-6-2-5-11-24(31)28-20-14-12-19(13-15-20)18-22(26(33)34)29-25(32)23-10-7-17-30(23)37(35,36)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22-23H,2,5-7,10-11,16-18,27H2,(H,28,31)(H,29,32)(H,33,34)/t22-,23-/m0/s1
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UniChem
US Patent
n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

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
Show InChI InChI=1S/C25H32N4O6S/c26-15-5-4-10-23(30)27-19-13-11-18(12-14-19)17-21(25(32)33)28-24(31)22-9-6-16-29(22)36(34,35)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17,26H2,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1
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US Patent
n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/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
BindingDB Entry DOI: 10.7270/Q2FN14GH
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
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
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/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
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/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
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/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
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair