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Compile Data Set for Download or QSAR

Found 434 hits Enz. Inhib. hit(s) with Target = 'ITGA5/ITGB1'   
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)-Homo sapiens (Human))
BDBM279560
PNG
((3S)-3-(3,5-dibromophenyl)-3-(2-(3-hydroxy-5-((5-h...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1
Show InChI InChI=1S/C22H23Br2N5O6/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)29-19(32)10-25-21(35)12-3-15(6-16(30)4-12)28-22-26-8-17(31)9-27-22/h1-6,17-18,30-31H,7-10H2,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279576
PNG
((3S)-3-(3-bromo-5-(trifluoromethoxy)phenyl)-3-(2-(...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(OC(F)(F)F)c2)=NC1
Show InChI InChI=1S/C23H23BrF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279562
PNG
((3S)-3-[3-chloro-5-(difluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)F)=NC1
Show InChI InChI=1S/C23H24ClF2N5O6/c24-14-2-11(1-12(3-14)21(25)26)18(7-20(35)36)31-19(34)10-27-22(37)13-4-15(6-16(32)5-13)30-23-28-8-17(33)9-29-23/h1-6,17-18,21,32-33H,7-10H2,(H,27,37)(H,31,34)(H,35,36)(H2,28,29,30)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279563
PNG
((3S)-3-[3-bromo-5-(difluoromethyl)phenyl)-3-(2-(3-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)F)=NC1
Show InChI InChI=1S/C23H24BrF2N5O6/c24-14-2-11(1-12(3-14)21(25)26)18(7-20(35)36)31-19(34)10-27-22(37)13-4-15(6-16(32)5-13)30-23-28-8-17(33)9-29-23/h1-6,17-18,21,32-33H,7-10H2,(H,27,37)(H,31,34)(H,35,36)(H2,28,29,30)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279564
PNG
((3S)-3-[3-chloro-5-(trifluoromethyl)phenyl)-3-(2-(...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1
Show InChI InChI=1S/C23H23ClF3N5O6/c24-14-2-11(1-13(5-14)23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-3-15(6-16(33)4-12)31-22-29-8-17(34)9-30-22/h1-6,17-18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279565
PNG
((3S)-3-[3-bromo-5-chloro-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1
Show InChI InChI=1S/C22H23BrClN5O6/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)29-19(32)10-25-21(35)12-3-15(6-16(30)4-12)28-22-26-8-17(31)9-27-22/h1-6,17-18,30-31H,7-10H2,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279566
PNG
((3S)-3-[3-chloro-5-(trifluoromethyl)phenyl]3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1
Show InChI InChI=1S/C22H22ClF3N6O5/c23-14-2-11(1-13(4-14)22(24,25)26)17(5-19(35)36)32-18(34)10-28-20(37)12-3-15(7-27-6-12)31-21-29-8-16(33)9-30-21/h1-4,6-7,16-17,33H,5,8-10H2,(H,28,37)(H,32,34)(H,35,36)(H2,29,30,31)/t17-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279567
PNG
((3S)-3-(3-bromo-5-chloro-phenyl)-3-[[2-[[5-[(5-hyd...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1
Show InChI InChI=1S/C21H22BrClN6O5/c22-13-1-11(2-14(23)4-13)17(5-19(32)33)29-18(31)10-25-20(34)12-3-15(7-24-6-12)28-21-26-8-16(30)9-27-21/h1-4,6-7,16-17,30H,5,8-10H2,(H,25,34)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279568
PNG
((3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1
Show InChI InChI=1S/C22H22BrF3N6O5/c23-14-2-11(1-13(4-14)22(24,25)26)17(5-19(35)36)32-18(34)10-28-20(37)12-3-15(7-27-6-12)31-21-29-8-16(33)9-30-21/h1-4,6-7,16-17,33H,5,8-10H2,(H,28,37)(H,32,34)(H,35,36)(H2,29,30,31)/t17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279569
PNG
((3S)-3-[3,5-bis(trifluoromethyl)phenyl)-3-(2-(3-hy...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)=NC1
Show InChI InChI=1S/C24H23F6N5O6/c25-23(26,27)13-1-11(2-14(5-13)24(28,29)30)18(7-20(39)40)35-19(38)10-31-21(41)12-3-15(6-16(36)4-12)34-22-32-8-17(37)9-33-22/h1-6,17-18,36-37H,7-10H2,(H,31,41)(H,35,38)(H,39,40)(H2,32,33,34)/t18-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279570
PNG
((3S)-3-[3-bromo-5-methyl-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES Cc1cc(Br)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1
Show InChI InChI=1S/C23H26BrN5O6/c1-12-2-13(4-15(24)3-12)19(8-21(33)34)29-20(32)11-25-22(35)14-5-16(7-17(30)6-14)28-23-26-9-18(31)10-27-23/h2-7,18-19,30-31H,8-11H2,1H3,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t19-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279571
PNG
((3S)-3-[3-chloro-5-methyl-phenyl)-3-(2-(3-hydroxy-...)
Show SMILES Cc1cc(Cl)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1
Show InChI InChI=1S/C23H26ClN5O6/c1-12-2-13(4-15(24)3-12)19(8-21(33)34)29-20(32)11-25-22(35)14-5-16(7-17(30)6-14)28-23-26-9-18(31)10-27-23/h2-7,18-19,30-31H,8-11H2,1H3,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t19-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279572
PNG
((3S)-3-[3-bromo-5-fluoro-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(F)cc(Br)c2)=NC1
Show InChI InChI=1S/C22H23BrFN5O6/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)29-19(32)10-25-21(35)12-3-15(6-16(30)4-12)28-22-26-8-17(31)9-27-22/h1-6,17-18,30-31H,7-10H2,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279573
PNG
((3S)-3-(3,5-dibromophenyl)-3-[[2-[[5-[(5-hydroxy-1...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1
Show InChI InChI=1S/C21H22Br2N6O5/c22-13-1-11(2-14(23)4-13)17(5-19(32)33)29-18(31)10-25-20(34)12-3-15(7-24-6-12)28-21-26-8-16(30)9-27-21/h1-4,6-7,16-17,30H,5,8-10H2,(H,25,34)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279574
PNG
((3S)-3-[3,5-dichloro-phenyl)-3-(2-(3-hydroxy-5-((5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Cl)c2)=NC1
Show InChI InChI=1S/C22H23Cl2N5O6/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)29-19(32)10-25-21(35)12-3-15(6-16(30)4-12)28-22-26-8-17(31)9-27-22/h1-6,17-18,30-31H,7-10H2,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279575
PNG
((3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl)-3-(2-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(OC(F)(F)F)c2)=NC1
Show InChI InChI=1S/C23H23ClF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 1n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM279561
PNG
((3S)-3-(3-bromo-5-(trifluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1
Show InChI InChI=1S/C23H23BrF3N5O6/c24-14-2-11(1-13(5-14)23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-3-15(6-16(33)4-12)31-22-29-8-17(34)9-30-22/h1-6,17-18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50423719
PNG
(CHEMBL596247)
Show SMILES Cc1ccnc(NCc2cccc(c2)-c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C32H33N3O3/c1-20-12-13-33-29(16-20)34-19-25-6-5-7-27(17-25)26-10-8-24(9-11-26)18-28(32(37)38)35-31(36)30-22(3)14-21(2)15-23(30)4/h5-17,28H,18-19H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
PDB

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n/an/a 87n/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)-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 65n/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)-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)-Homo sapiens (Human))
BDBM50423722
PNG
(CHEMBL593703)
Show SMILES Cc1ccnc(NCc2sccc2-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C30H31N3O3S/c1-18-9-11-31-27(15-18)32-17-26-24(10-12-37-26)23-7-5-22(6-8-23)16-25(30(35)36)33-29(34)28-20(3)13-19(2)14-21(28)4/h5-15,25H,16-17H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)/t25-/m0/s1
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n/an/a 887n/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)-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
ITGA5/ITGB1


(Homo sapiens (human)-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
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50423725
PNG
(CHEMBL596246)
Show SMILES Cc1ccnc(NCc2coc(c2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C30H31N3O4/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 79n/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)-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)-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)-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)-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 351n/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)-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)-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 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)-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 234n/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)-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)-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 198n/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
ITGA5/ITGB1


(Homo sapiens (human)-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
ITGA5/ITGB1


(Homo sapiens (human)-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 69n/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
ITGA5/ITGB1


(Homo sapiens (human)-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)-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
ITGA5/ITGB1


(Homo sapiens (human)-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)-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)-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)-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)-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 76n/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
ITGA5/ITGB1


(Homo sapiens (human)-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
ITGA5/ITGB1


(Homo sapiens (human)-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 6.91E+3n/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
ITGA5/ITGB1


(Homo sapiens (human)-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)-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)-Homo sapiens (Human))
BDBM50145407
PNG
(CHEMBL84417 | acetic 2-(4-fluoro-3-nitrobenzoyl)be...)
Show SMILES CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H10FNO6/c1-9(19)24-16(21)12-5-3-2-4-11(12)15(20)10-6-7-13(17)14(8-10)18(22)23/h2-8H,1H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



RIKEN Discovery Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human A431 cell adhesion to fibronectin


Bioorg Med Chem Lett 14: 2505-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.009
BindingDB Entry DOI: 10.7270/Q2HD7V3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50145407
PNG
(CHEMBL84417 | acetic 2-(4-fluoro-3-nitrobenzoyl)be...)
Show SMILES CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H10FNO6/c1-9(19)24-16(21)12-5-3-2-4-11(12)15(20)10-6-7-13(17)14(8-10)18(22)23/h2-8H,1H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



RIKEN Discovery Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human HeLa cell adhesion to fibronectin


Bioorg Med Chem Lett 14: 2505-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.009
BindingDB Entry DOI: 10.7270/Q2HD7V3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50145407
PNG
(CHEMBL84417 | acetic 2-(4-fluoro-3-nitrobenzoyl)be...)
Show SMILES CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H10FNO6/c1-9(19)24-16(21)12-5-3-2-4-11(12)15(20)10-6-7-13(17)14(8-10)18(22)23/h2-8H,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



RIKEN Discovery Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human HT-1080 cell adhesion to fibronectin


Bioorg Med Chem Lett 14: 2505-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.009
BindingDB Entry DOI: 10.7270/Q2HD7V3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50139204
PNG
(3-[4-(3-Guanidino-benzoylamino)-phenylsulfanyl]-3-...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)Nc1ccc(SC(CC(O)=O)c2cccnc2)cc1
Show InChI InChI=1S/C22H21N5O3S/c23-22(24)27-17-5-1-3-14(11-17)21(30)26-16-6-8-18(9-7-16)31-19(12-20(28)29)15-4-2-10-25-13-15/h1-11,13,19H,12H2,(H,26,30)(H,28,29)(H4,23,24,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Nerviano

Curated by ChEMBL


Assay Description
K562 cell adhesion via integrin alpha5-beta1 to fibrinogen


Bioorg Med Chem Lett 14: 657-61 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.045
BindingDB Entry DOI: 10.7270/Q2RV0N4Q
More data for this
Ligand-Target Pair
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