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Compile Data Set for Download or QSAR

Found 164 hits Enz. Inhib. hit(s) with Target = 'ITGAV/ITGB6'   
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
ITGAV/ITGB6


(Homo sapiens)
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

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

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



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

UniProtKB/SwissProt

GoogleScholar
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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
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

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



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

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



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

GoogleScholar
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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
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

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



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
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

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



Saint Louis University

US Patent


Assay Description
Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM M...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50001758
PNG
(CHEMBL3233259)
Show SMILES COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
Show InChI InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1
PDB

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UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of LAP binding to human alphavbeta6 integrin receptor after 1 hr by competitive solid-phase binding ELISA


J Med Chem 57: 3410-7 (2014)


Article DOI: 10.1021/jm500092w
BindingDB Entry DOI: 10.7270/Q25T3N1W
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110235
PNG
(CHEMBL9394 | [8-Benzyl-14-(3-guanidino-propyl)-11-...)
Show SMILES CC(C)[C@H]1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H37N9O7/c1-13(2)19-23(40)29-15(9-6-10-28-24(26)27)22(39)33-34-25(41)31-17(12-18(35)36)20(37)30-16(21(38)32-19)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17,19H,6,9-12H2,1-2H3,(H,29,40)(H,30,37)(H,32,38)(H,33,39)(H,35,36)(H4,26,27,28)(H2,31,34,41)/t15?,16?,17?,19-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110236
PNG
(3-(3,5-Dichloro-phenyl)-3-{2-[5-(4-methyl-pyridin-...)
Show SMILES Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-13-21(30)28-18(12-22(31)32)15-9-16(23)11-17(24)10-15/h5,7-11,18H,2-4,6,12-13H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
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n/an/a 0.400n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110232
PNG
(3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentan...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
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n/an/a 100n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110225
PNG
(3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...)
Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)
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n/an/a 61n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50100144
PNG
(3-({[2-(5-{[(Z)-amino(imino)methyl]amino}pentanoyl...)
Show SMILES NC(=N)NCCCCC(=O)NNC(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C16H24N6O4/c17-15(18)19-9-5-4-8-13(23)21-22-16(26)20-12(10-14(24)25)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,21,23)(H,24,25)(H4,17,18,19)(H2,20,22,26)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110237
PNG
(3-(3,5-Dichloro-phenyl)-4-{N'-[5-(4-methyl-pyridin...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-28-21(30)11-16(12-22(31)32)15-9-17(23)13-18(24)10-15/h5,7-10,13,16H,2-4,6,11-12H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
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n/an/a 44n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50100174
PNG
(3-Biphenyl-4-yl-4-{N'-[5-(4-methyl-pyridin-2-ylami...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-5-9-26(33)31-32-27(34)18-24(19-28(35)36)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,24H,5-6,9,15,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110228
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2cccc(OC(F)(F)F)c2)c1
Show InChI InChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
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n/an/a 0.150n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110233
PNG
(CHEMBL267155 | [8-Benzyl-14-(3-guanidino-propyl)-1...)
Show SMILES CC(C)C1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H37N9O7/c1-13(2)19-23(40)29-15(9-6-10-28-24(26)27)22(39)33-34-25(41)31-17(12-18(35)36)20(37)30-16(21(38)32-19)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17,19H,6,9-12H2,1-2H3,(H,29,40)(H,30,37)(H,32,38)(H,33,39)(H,35,36)(H4,26,27,28)(H2,31,34,41)/t15?,16-,17?,19?/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110225
PNG
(3-[7-(4-Methyl-pyridin-2-ylamino)-heptanoylamino]-...)
Show SMILES Cc1ccnc(NCCCCCCC(=O)NC(CC(O)=O)c2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110237
PNG
(3-(3,5-Dichloro-phenyl)-4-{N'-[5-(4-methyl-pyridin...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-28-21(30)11-16(12-22(31)32)15-9-17(23)13-18(24)10-15/h5,7-10,13,16H,2-4,6,11-12H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110231
PNG
(3-(3-Nitro-phenyl)-3-{2-[4-(pyridin-2-ylamino)-but...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110227
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2ccc(cc2)-c2cccc3ccccc23)c1
Show InChI InChI=1S/C31H32N4O4/c1-21-15-17-33-28(18-21)32-16-5-10-29(36)34-20-30(37)35-27(19-31(38)39)24-13-11-23(12-14-24)26-9-4-7-22-6-2-3-8-25(22)26/h2-4,6-9,11-15,17-18,27H,5,10,16,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)
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n/an/a 0.0400n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110234
PNG
(CHEMBL9522 | [8-Benzyl-14-(3-guanidino-propyl)-11-...)
Show SMILES CC(C)C1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C26H39N9O7/c1-14(2)20-23(40)30-16(10-7-11-29-25(27)28)22(39)33-34-26(42)32-17(13-19(36)37)21(38)31-18(24(41)35(20)3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3,(H,30,40)(H,31,38)(H,33,39)(H,36,37)(H4,27,28,29)(H2,32,34,42)/t16?,17?,18-,20?/m1/s1
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n/an/a 900n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110228
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2cccc(OC(F)(F)F)c2)c1
Show InChI InChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
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n/an/a 30n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110229
PNG
(3-({[2-(5-(4-methyl-pyridin-2-ylamino)-pentanoyl)h...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C21H25Cl2N5O4/c1-13-5-7-25-18(8-13)24-6-3-2-4-19(29)27-28-21(32)26-17(12-20(30)31)14-9-15(22)11-16(23)10-14/h5,7-11,17H,2-4,6,12H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,26,28,32)
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n/an/a 300n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110236
PNG
(3-(3,5-Dichloro-phenyl)-3-{2-[5-(4-methyl-pyridin-...)
Show SMILES Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-13-21(30)28-18(12-22(31)32)15-9-16(23)11-17(24)10-15/h5,7-11,18H,2-4,6,12-13H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
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n/an/a 300n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110230
PNG
(CHEMBL428161 | [5-Benzyl-11-(3-guanidino-propyl)-8...)
Show SMILES CC(C)C1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17?,18?,19-,22?/m1/s1
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n/an/a 470n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110227
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2ccc(cc2)-c2cccc3ccccc23)c1
Show InChI InChI=1S/C31H32N4O4/c1-21-15-17-33-28(18-21)32-16-5-10-29(36)34-20-30(37)35-27(19-31(38)39)24-13-11-23(12-14-24)26-9-4-7-22-6-2-3-8-25(22)26/h2-4,6-9,11-15,17-18,27H,5,10,16,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)
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n/an/a 200n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110232
PNG
(3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentan...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
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n/an/a 0.600n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50100144
PNG
(3-({[2-(5-{[(Z)-amino(imino)methyl]amino}pentanoyl...)
Show SMILES NC(=N)NCCCCC(=O)NNC(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C16H24N6O4/c17-15(18)19-9-5-4-8-13(23)21-22-16(26)20-12(10-14(24)25)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,21,23)(H,24,25)(H4,17,18,19)(H2,20,22,26)
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n/an/a 460n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110230
PNG
(CHEMBL428161 | [5-Benzyl-11-(3-guanidino-propyl)-8...)
Show SMILES CC(C)C1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17?,18?,19-,22?/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110233
PNG
(CHEMBL267155 | [8-Benzyl-14-(3-guanidino-propyl)-1...)
Show SMILES CC(C)C1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H37N9O7/c1-13(2)19-23(40)29-15(9-6-10-28-24(26)27)22(39)33-34-25(41)31-17(12-18(35)36)20(37)30-16(21(38)32-19)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17,19H,6,9-12H2,1-2H3,(H,29,40)(H,30,37)(H,32,38)(H,33,39)(H,35,36)(H4,26,27,28)(H2,31,34,41)/t15?,16-,17?,19?/m1/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50100174
PNG
(3-Biphenyl-4-yl-4-{N'-[5-(4-methyl-pyridin-2-ylami...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-5-9-26(33)31-32-27(34)18-24(19-28(35)36)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,24H,5-6,9,15,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
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n/an/a 53n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110226
PNG
(CHEMBL268363 | [5-Benzyl-11-(3-guanidino-propyl)-7...)
Show SMILES CC1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H36N8O7/c1-14-21(37)31-16(9-6-10-28-25(26)27)22(38)29-13-19(34)30-17(12-20(35)36)23(39)32-18(24(40)33(14)2)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H,29,38)(H,30,34)(H,31,37)(H,32,39)(H,35,36)(H4,26,27,28)/t14?,16?,17?,18-/m1/s1
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n/an/a 3.70E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110231
PNG
(3-(3-Nitro-phenyl)-3-{2-[4-(pyridin-2-ylamino)-but...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
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n/an/a 90n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110226
PNG
(CHEMBL268363 | [5-Benzyl-11-(3-guanidino-propyl)-7...)
Show SMILES CC1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H36N8O7/c1-14-21(37)31-16(9-6-10-28-25(26)27)22(38)29-13-19(34)30-17(12-20(35)36)23(39)32-18(24(40)33(14)2)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H,29,38)(H,30,34)(H,31,37)(H,32,39)(H,35,36)(H4,26,27,28)/t14?,16?,17?,18-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110235
PNG
(CHEMBL9394 | [8-Benzyl-14-(3-guanidino-propyl)-11-...)
Show SMILES CC(C)[C@H]1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H37N9O7/c1-13(2)19-23(40)29-15(9-6-10-28-24(26)27)22(39)33-34-25(41)31-17(12-18(35)36)20(37)30-16(21(38)32-19)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17,19H,6,9-12H2,1-2H3,(H,29,40)(H,30,37)(H,32,38)(H,33,39)(H,35,36)(H4,26,27,28)(H2,31,34,41)/t15?,16?,17?,19-/m1/s1
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n/an/a 530n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50110229
PNG
(3-({[2-(5-(4-methyl-pyridin-2-ylamino)-pentanoyl)h...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C21H25Cl2N5O4/c1-13-5-7-25-18(8-13)24-6-3-2-4-19(29)27-28-21(32)26-17(12-20(30)31)14-9-15(22)11-16(23)10-14/h5,7-11,17H,2-4,6,12H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,26,28,32)
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n/an/a 1.70n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50177616
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-morpho...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCCNc2cc(ccn2)N2CCOCC2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H31N5O6/c32-26(33)15-19(18-4-5-21-22(13-18)36-17-35-21)14-25-29-23(30-37-25)3-1-2-7-27-24-16-20(6-8-28-24)31-9-11-34-12-10-31/h4-6,8,13,16,19H,1-3,7,9-12,14-15,17H2,(H,27,28)(H,32,33)/t19-/m0/s1
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n/an/a 4.36E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50177626
PNG
(3-(benzo[d]oxazol-6-yl)-4-(3-(3-(5,6,7,8-tetrahydr...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2ncoc2c1
Show InChI InChI=1S/C24H25N5O4/c30-23(31)13-17(16-7-9-19-20(11-16)32-14-26-19)12-22-28-21(29-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)27-18/h6-9,11,14,17H,1-5,10,12-13H2,(H,25,27)(H,30,31)
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n/an/a 486n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens)
BDBM50177618
PNG
(3-(2,3-dihydrobenzofuran-6-yl)-4-(3-(3-(5,6,7,8-te...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H28N4O4/c30-24(31)15-19(18-7-6-16-10-12-32-21(16)13-18)14-23-28-22(29-33-23)5-1-4-20-9-8-17-3-2-11-26-25(17)27-20/h6-9,13,19H,1-5,10-12,14-15H2,(H,26,27)(H,30,31)
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n/an/a 3.02E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
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