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Compile Data Set for Download or QSAR

Found 207 hits with Last Name = 'zahn' and Initial = 'g'   
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
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217428
PNG
(2S,3R,5S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyla...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C34H41N5O8/c1-21-12-22(2)31(23(3)13-21)32(41)38-28(33(42)43)17-37-30(40)20-46-27-14-25(16-36-29-15-26(45-4)10-11-35-29)39(18-27)34(44)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28H,14,16-20H2,1-4H3,(H,35,36)(H,37,40)(H,38,41)(H,42,43)/t25-,27+,28-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217419
PNG
(2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217426
PNG
(2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(O)=O)c1
Show InChI InChI=1S/C30H47N5O7/c1-29(2,3)15-26(37)35-18-22(13-20(35)16-32-24-14-21(41-5)9-12-31-24)42-19-25(36)33-17-23(27(38)39)34-28(40)30(4)10-7-6-8-11-30/h9,12,14,20,22-23H,6-8,10-11,13,15-19H2,1-5H3,(H,31,32)(H,33,36)(H,34,40)(H,38,39)/t20-,22+,23-/m0/s1
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Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217425
PNG
(2S,3R,5S-4-({2-carboxy-2-[(1-methyl-cyclohexanecar...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(O)=O)c1
Show InChI InChI=1S/C32H43N5O8/c1-32(12-7-4-8-13-32)30(41)36-26(29(39)40)18-35-28(38)21-44-25-15-23(17-34-27-16-24(43-2)11-14-33-27)37(19-25)31(42)45-20-22-9-5-3-6-10-22/h3,5-6,9-11,14,16,23,25-26H,4,7-8,12-13,15,17-21H2,1-2H3,(H,33,34)(H,35,38)(H,36,41)(H,39,40)/t23-,25+,26-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423732
PNG
(CHEMBL590389)
Show SMILES CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/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)/t26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217422
PNG
(2S,3R,20S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-met...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C31H45N5O8S/c1-19-10-20(2)29(21(3)11-19)45(41,42)35-25(30(39)40)16-34-27(37)18-44-24-12-22(36(17-24)28(38)14-31(4,5)6)15-33-26-13-23(43-7)8-9-32-26/h8-11,13,22,24-25,35H,12,14-18H2,1-7H3,(H,32,33)(H,34,37)(H,39,40)/t22-,24+,25-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(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 0.920n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217435
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzene...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C33H41N5O9S/c1-21-12-22(2)31(23(3)13-21)48(43,44)37-28(32(40)41)17-36-30(39)20-46-27-14-25(16-35-29-15-26(45-4)10-11-34-29)38(18-27)33(42)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t25-,27+,28-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217427
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...)
Show SMILES CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NC(=O)C1(C)CCCCC1)C(O)=O
Show InChI InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423726
PNG
(CHEMBL594161)
Show SMILES Cc1ccnc(NCc2cn(nn2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423737
PNG
(CHEMBL591544)
Show SMILES Cc1cccc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/C29H34N4O3/c1-20-6-5-7-21(2)27(20)28(34)32-25(29(35)36)18-22-9-11-24(12-10-22)33-16-13-23(14-17-33)19-31-26-8-3-4-15-30-26/h3-12,15,23,25H,13-14,16-19H2,1-2H3,(H,30,31)(H,32,34)(H,35,36)
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423717
PNG
(CHEMBL594166)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@H]2C[C@H](CNc3ccccn3)N(C2)C(=O)CC(C)(C)C)C(O)=O)c(C)c1
Show InChI InChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217432
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)CC(C)(C)C)C(O)=O)c(C)c1
Show InChI InChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423728
PNG
(CHEMBL593938)
Show SMILES Cc1ccnc(NCC2CN(C(=O)C2)c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/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)/t23?,25-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217423
PNG
(2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexaneca...)
Show SMILES CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423731
PNG
(CHEMBL590622)
Show SMILES CCc1cc(F)cc(C)c1C(=O)N[C@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/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)/t26-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423735
PNG
(CHEMBL592769)
Show SMILES Cc1cc(C)c(C(=O)NC(Cc2ccc(cc2)N2CCC(CNc3ccccn3)CC2)C(O)=O)c(C)c1
Show InChI InChI=1S/C30H36N4O3/c1-20-16-21(2)28(22(3)17-20)29(35)33-26(30(36)37)18-23-7-9-25(10-8-23)34-14-11-24(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16-17,24,26H,11-12,14-15,18-19H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
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n/an/a 2.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423738
PNG
(CHEMBL591545)
Show SMILES CCc1cccc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/C30H36N4O3/c1-3-24-8-6-7-21(2)28(24)29(35)33-26(30(36)37)19-22-10-12-25(13-11-22)34-17-14-23(15-18-34)20-32-27-9-4-5-16-31-27/h4-13,16,23,26H,3,14-15,17-20H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
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n/an/a 2.20n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(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 2.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(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 2.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217435
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzene...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C33H41N5O9S/c1-21-12-22(2)31(23(3)13-21)48(43,44)37-28(32(40)41)17-36-30(39)20-46-27-14-25(16-35-29-15-26(45-4)10-11-34-29)38(18-27)33(42)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t25-,27+,28-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423718
PNG
(CHEMBL606371)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(O)=O)c(C)c1
Show InChI InChI=1S/C27H31N3O4/c1-18-15-19(2)25(20(3)16-18)26(31)30-23(27(32)33)17-21-8-10-22(11-9-21)34-14-6-13-29-24-7-4-5-12-28-24/h4-5,7-12,15-16,23H,6,13-14,17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423739
PNG
(CHEMBL591778)
Show SMILES Cc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/C29H33FN4O3/c1-19-15-23(30)16-20(2)27(19)28(35)33-25(29(36)37)17-21-6-8-24(9-7-21)34-13-10-22(11-14-34)18-32-26-5-3-4-12-31-26/h3-9,12,15-16,22,25H,10-11,13-14,17-18H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
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n/an/a 2.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217434
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyl...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)OCc2ccccc2)C(O)=O)c(C)c1
Show InChI InChI=1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27(32(41)42)17-36-29(39)20-44-26-15-25(16-35-28-11-7-8-12-34-28)38(18-26)33(43)45-19-24-9-5-4-6-10-24/h4-14,25-27H,15-20H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)(H,41,42)/t25-,26+,27-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217420
PNG
(12S,14R,30S-4-{[2-carboxy-2-(2,4,6-trimethylbenzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217422
PNG
(2S,3R,20S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-met...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C31H45N5O8S/c1-19-10-20(2)29(21(3)11-19)45(41,42)35-25(30(39)40)16-34-27(37)18-44-24-12-22(36(17-24)28(38)14-31(4,5)6)15-33-26-13-23(43-7)8-9-32-26/h8-11,13,22,24-25,35H,12,14-18H2,1-7H3,(H,32,33)(H,34,37)(H,39,40)/t22-,24+,25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50423733
PNG
(CHEMBL599877)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C27H30N4O3/c32-26(22-6-2-1-3-7-22)30-24(27(33)34)18-20-9-11-23(12-10-20)31-16-13-21(14-17-31)19-29-25-8-4-5-15-28-25/h1-12,15,21,24H,13-14,16-19H2,(H,28,29)(H,30,32)(H,33,34)/t24-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta3 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217430
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethylbutyryl)-5-(pyridin-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)CC(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H43N5O7S/c1-19-11-20(2)28(21(3)12-19)43(40,41)34-24(29(38)39)16-33-26(36)18-42-23-13-22(15-32-25-9-7-8-10-31-25)35(17-23)27(37)14-30(4,5)6/h7-12,22-24,34H,13-18H2,1-6H3,(H,31,32)(H,33,36)(H,38,39)/t22-,23+,24-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423724
PNG
(CHEMBL596248)
Show SMILES Cc1ccnc(NCc2cc(on2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C29H30N4O4/c1-17-9-10-30-26(13-17)31-16-23-15-25(37-33-23)22-7-5-21(6-8-22)14-24(29(35)36)32-28(34)27-19(3)11-18(2)12-20(27)4/h5-13,15,24H,14,16H2,1-4H3,(H,30,31)(H,32,34)(H,35,36)/t24-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217431
PNG
(2S,4R,20S-4-[(2-benzenesulfonylamino-2-carboxy-eth...)
Show SMILES OC(=O)[C@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33N5O8S/c35-27(32-17-25(28(36)37)33-43(39,40)24-11-5-2-6-12-24)20-41-23-15-22(16-31-26-13-7-8-14-30-26)34(18-23)29(38)42-19-21-9-3-1-4-10-21/h1-14,22-23,25,33H,15-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,23+,25-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50217435
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzene...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C33H41N5O9S/c1-21-12-22(2)31(23(3)13-21)48(43,44)37-28(32(40)41)17-36-30(39)20-46-27-14-25(16-35-29-15-26(45-4)10-11-34-29)38(18-27)33(42)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t25-,27+,28-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217421
PNG
((S)-3-(2-((3R,5S)-1-(methoxycarbonyl)-5-((pyridin-...)
Show SMILES COC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O
Show InChI InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(36,37)30-21(25(33)34)13-29-23(32)15-39-20-11-19(31(14-20)26(35)38-4)12-28-22-7-5-6-8-27-22/h5-10,19-21,30H,11-15H2,1-4H3,(H,27,28)(H,29,32)(H,33,34)/t19-,20+,21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50225987
PNG
(CHEMBL237056 | [(2S,5R,8S,14S)-5-benzyl-14-(3-guan...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)CNC1=O
Show InChI InChI=1S/C30H45N9O8/c1-17(2)12-19-26(44)35-16-24(41)39(3)22(10-7-11-33-30(31)32)29(47)34-15-23(40)36-21(14-25(42)43)28(46)38-20(27(45)37-19)13-18-8-5-4-6-9-18/h4-6,8-9,17,19-22H,7,10-16H2,1-3H3,(H,34,47)(H,35,44)(H,36,40)(H,37,45)(H,38,46)(H,42,43)(H4,31,32,33)/t19-,20+,21-,22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha2bbeta3 receptor by solid phase binding assay


J Med Chem 50: 5878-81 (2007)


Article DOI: 10.1021/jm701044r
BindingDB Entry DOI: 10.7270/Q2BZ65S1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50423734
PNG
(CHEMBL591779)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C28H30N4O3/c33-27-24-6-2-1-5-22(24)19-32(27)25(28(34)35)17-20-8-10-23(11-9-20)31-15-12-21(13-16-31)18-30-26-7-3-4-14-29-26/h1-11,14,21,25H,12-13,15-19H2,(H,29,30)(H,34,35)/t25-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta3 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423727
PNG
(CHEMBL593226)
Show SMILES Cc1ccnc(NCc2cnc(s2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C29H30N4O3S/c1-17-9-10-30-25(13-17)31-15-23-16-32-28(37-23)22-7-5-21(6-8-22)14-24(29(35)36)33-27(34)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36)/t24-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217421
PNG
((S)-3-(2-((3R,5S)-1-(methoxycarbonyl)-5-((pyridin-...)
Show SMILES COC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O
Show InChI InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(36,37)30-21(25(33)34)13-29-23(32)15-39-20-11-19(31(14-20)26(35)38-4)12-28-22-7-5-6-8-27-22/h5-10,19-21,30H,11-15H2,1-4H3,(H,27,28)(H,29,32)(H,33,34)/t19-,20+,21-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50225994
PNG
(CHEMBL237057 | [(2S,5R,8S,14S)-5-benzyl-14-(3-guan...)
Show SMILES CC(C)C[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)CNC1=O
Show InChI InChI=1S/C31H47N9O8/c1-18(2)13-23-29(47)36-17-25(42)39(3)22(11-8-12-34-31(32)33)28(46)35-16-24(41)37-20(15-26(43)44)27(45)38-21(30(48)40(23)4)14-19-9-6-5-7-10-19/h5-7,9-10,18,20-23H,8,11-17H2,1-4H3,(H,35,46)(H,36,47)(H,37,41)(H,38,45)(H,43,44)(H4,32,33,34)/t20-,21+,22-,23-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha2bbeta3 receptor by solid phase binding assay


J Med Chem 50: 5878-81 (2007)


Article DOI: 10.1021/jm701044r
BindingDB Entry DOI: 10.7270/Q2BZ65S1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217420
PNG
(12S,14R,30S-4-{[2-carboxy-2-(2,4,6-trimethylbenzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50217435
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzene...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C33H41N5O9S/c1-21-12-22(2)31(23(3)13-21)48(43,44)37-28(32(40)41)17-36-30(39)20-46-27-14-25(16-35-29-15-26(45-4)10-11-34-29)38(18-27)33(42)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t25-,27+,28-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta5 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50423720
PNG
(CHEMBL606866)
Show SMILES Cc1ccnc(NCc2ccc(cc2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C32H33N3O3/c1-20-13-14-33-29(17-20)34-19-25-7-11-27(12-8-25)26-9-5-24(6-10-26)18-28(32(37)38)35-31(36)30-22(3)15-21(2)16-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
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n/an/a>20n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta5 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423732
PNG
(CHEMBL590389)
Show SMILES CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/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)/t26-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217437
PNG
((S)-3-(2-((3R,5S)-1-(benzyloxycarbonyl)-5-((6-meth...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2cccc(C)n2)N(C1)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C33H41N5O8S/c1-21-13-22(2)31(23(3)14-21)47(43,44)37-28(32(40)41)17-35-30(39)20-45-27-15-26(16-34-29-12-8-9-24(4)36-29)38(18-27)33(42)46-19-25-10-6-5-7-11-25/h5-14,26-28,37H,15-20H2,1-4H3,(H,34,36)(H,35,39)(H,40,41)/t26-,27+,28-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50217436
PNG
((S)-3-(2-((3R,5S)-1-(3-phenylpropanoyl)-5-((pyridi...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C33H41N5O7S/c1-22-15-23(2)32(24(3)16-22)46(43,44)37-28(33(41)42)19-36-30(39)21-45-27-17-26(18-35-29-11-7-8-14-34-29)38(20-27)31(40)13-12-25-9-5-4-6-10-25/h4-11,14-16,26-28,37H,12-13,17-21H2,1-3H3,(H,34,35)(H,36,39)(H,41,42)/t26-,27+,28-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50217422
PNG
(2S,3R,20S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-met...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C31H45N5O8S/c1-19-10-20(2)29(21(3)11-19)45(41,42)35-25(30(39)40)16-34-27(37)18-44-24-12-22(36(17-24)28(38)14-31(4,5)6)15-33-26-13-23(43-7)8-9-32-26/h8-11,13,22,24-25,35H,12,14-18H2,1-7H3,(H,32,33)(H,34,37)(H,39,40)/t22-,24+,25-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta5 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50225991
PNG
(CHEMBL391340 | [(2S,5R,8S,14S)-5-benzyl-14-(3-guan...)
Show SMILES CC(C)C[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)CNC1=O
Show InChI InChI=1S/C32H49N9O8/c1-19(2)14-23-29(47)37-18-26(43)39(3)22(12-9-13-35-32(33)34)28(46)36-17-25(42)38-21(16-27(44)45)30(48)41(5)24(31(49)40(23)4)15-20-10-7-6-8-11-20/h6-8,10-11,19,21-24H,9,12-18H2,1-5H3,(H,36,46)(H,37,47)(H,38,42)(H,44,45)(H4,33,34,35)/t21-,22-,23-,24+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha2bbeta3 receptor by solid phase binding assay


J Med Chem 50: 5878-81 (2007)


Article DOI: 10.1021/jm701044r
BindingDB Entry DOI: 10.7270/Q2BZ65S1
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50423733
PNG
(CHEMBL599877)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C27H30N4O3/c32-26(22-6-2-1-3-7-22)30-24(27(33)34)18-20-9-11-23(12-10-20)31-16-13-21(14-17-31)19-29-25-8-4-5-15-28-25/h1-12,15,21,24H,13-14,16-19H2,(H,28,29)(H,30,32)(H,33,34)/t24-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta5 receptor by ELISA


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(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 34n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion


Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217430
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethylbutyryl)-5-(pyridin-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)CC(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H43N5O7S/c1-19-11-20(2)28(21(3)12-19)43(40,41)34-24(29(38)39)16-33-26(36)18-42-23-13-22(15-32-25-9-7-8-10-31-25)35(17-23)27(37)14-30(4,5)6/h7-12,22-24,34H,13-18H2,1-6H3,(H,31,32)(H,33,36)(H,38,39)/t22-,23+,24-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50217436
PNG
((S)-3-(2-((3R,5S)-1-(3-phenylpropanoyl)-5-((pyridi...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C33H41N5O7S/c1-22-15-23(2)32(24(3)16-22)46(43,44)37-28(33(41)42)19-36-30(39)21-45-27-17-26(18-35-29-11-7-8-14-34-29)38(20-27)31(40)13-12-25-9-5-4-6-10-25/h4-11,14-16,26-28,37H,12-13,17-21H2,1-3H3,(H,34,35)(H,36,39)(H,41,42)/t26-,27+,28-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA


J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50423723
PNG
(CHEMBL593702)
Show SMILES Cc1ccnc(NCc2csc(c2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C30H31N3O3S/c1-18-9-10-31-27(13-18)32-16-23-15-26(37-17-23)24-7-5-22(6-8-24)14-25(30(35)36)33-29(34)28-20(3)11-19(2)12-21(28)4/h5-13,15,17,25H,14,16H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA


Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
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