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Compile Data Set for Download or QSAR

Found 87 hits with Last Name = 'bianchini' and Initial = 'f'   
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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523895
PNG
(CHEMBL4522121)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)c2ccc(CNC(=O)OCc3ccccc3)cc2)cc1 |r|
Show InChI InChI=1S/C28H29N3O7S/c32-26(21-11-9-19(10-12-21)17-29-28(34)38-18-20-5-2-1-3-6-20)30-22-13-15-23(16-14-22)39(36,37)25-8-4-7-24(25)27(33)31-35/h1-3,5-6,9-16,24-25,35H,4,7-8,17-18H2,(H,29,34)(H,30,32)(H,31,33)/t24-,25?/m0/s1
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n/an/a 0.0480n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523894
PNG
(CHEMBL4535400)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H19N3O7S/c23-18(12-4-8-14(9-5-12)22(26)27)20-13-6-10-15(11-7-13)30(28,29)17-3-1-2-16(17)19(24)21-25/h4-11,16-17,25H,1-3H2,(H,20,23)(H,21,24)/t16-,17?/m0/s1
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n/an/a 0.0960n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523894
PNG
(CHEMBL4535400)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H19N3O7S/c23-18(12-4-8-14(9-5-12)22(26)27)20-13-6-10-15(11-7-13)30(28,29)17-3-1-2-16(17)19(24)21-25/h4-11,16-17,25H,1-3H2,(H,20,23)(H,21,24)/t16-,17?/m0/s1
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n/an/a 0.122n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523891
PNG
(CHEMBL4461597)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(cc1)-c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C18H17Cl2NO4S/c19-15-9-6-12(10-16(15)20)11-4-7-13(8-5-11)26(24,25)17-3-1-2-14(17)18(22)21-23/h4-10,14,17,23H,1-3H2,(H,21,22)/t14-,17?/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523890
PNG
(CHEMBL4444377)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(cc1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H19NO4S/c22-20(21-23)18-7-4-8-19(18)26(24,25)17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-14,18-19,23H,4,7-8H2,(H,21,22)/t18-,19?/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
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-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitro...


Bioorg Med Chem 24: 703-11 (2016)


Article DOI: 10.1016/j.bmc.2015.12.039
BindingDB Entry DOI: 10.7270/Q2KD20S3
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523891
PNG
(CHEMBL4461597)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(cc1)-c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C18H17Cl2NO4S/c19-15-9-6-12(10-16(15)20)11-4-7-13(8-5-11)26(24,25)17-3-1-2-14(17)18(22)21-23/h4-10,14,17,23H,1-3H2,(H,21,22)/t14-,17?/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523890
PNG
(CHEMBL4444377)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(cc1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H19NO4S/c22-20(21-23)18-7-4-8-19(18)26(24,25)17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,11-14,18-19,23H,4,7-8H2,(H,21,22)/t18-,19?/m0/s1
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n/an/a 0.910n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50233956
PNG
(CHEMBL4075011)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r|
Show InChI InChI=1S/C44H58FN15O9/c1-23-32(18-29-28-16-25(45)7-9-30(28)55-39(29)65)52-24(2)38(23)43(69)49-13-12-48-35(61)10-8-26-22-60(58-57-26)15-4-3-14-59-21-27-17-34(59)42(68)56-31(6-5-11-50-44(46)47)40(66)51-20-36(62)54-33(19-37(63)64)41(67)53-27/h7,9,16,18,22,27,31,33-34,52H,3-6,8,10-15,17,19-21H2,1-2H3,(H,48,61)(H,49,69)(H,51,66)(H,53,67)(H,54,62)(H,55,65)(H,56,68)(H,63,64)(H4,46,47,50)/b29-18-/t27-,31-,33-,34-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 2n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta (unknown origin) phosphorylation


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523897
PNG
(CHEMBL4531635)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C20H22N2O6S/c23-19(22-25)17-7-4-8-18(17)29(26,27)16-11-9-15(10-12-16)21-20(24)28-13-14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,25H,4,7-8,13H2,(H,21,24)(H,22,23)/t17-,18?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50140178
PNG
(CHEMBL3754350)
Show SMILES [H][C@@]12C[C@]11N(CC[C@@]2([H])NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)OC |r|
Show InChI InChI=1S/C21H32N8O8/c1-37-20(36)29-6-4-11-10-8-21(10,29)18(35)28-12(3-2-5-24-19(22)23)16(33)25-9-14(30)26-13(7-15(31)32)17(34)27-11/h10-13H,2-9H2,1H3,(H,25,33)(H,26,30)(H,27,34)(H,28,35)(H,31,32)(H4,22,23,24)/t10-,11+,12-,13-,21-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitro...


Bioorg Med Chem 24: 703-11 (2016)


Article DOI: 10.1016/j.bmc.2015.12.039
BindingDB Entry DOI: 10.7270/Q2KD20S3
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated vitronectin from human integrin alphaVbeta3 measured after 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50233954
PNG
(CHEMBL4066412)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r|
Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50233955
PNG
(CHEMBL4095441)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r|
Show InChI InChI=1S/C50H72FN15O11/c1-4-64(15-12-54-49(74)44-30(2)39(57-31(44)3)24-36-35-22-32(51)9-10-37(35)60-45(36)70)16-17-75-18-19-76-20-21-77-29-34-28-66(63-62-34)14-6-5-13-65-27-33-23-41(65)48(73)61-38(8-7-11-55-50(52)53)46(71)56-26-42(67)59-40(25-43(68)69)47(72)58-33/h9-10,22,24,28,33,38,40-41,57H,4-8,11-21,23,25-27,29H2,1-3H3,(H,54,74)(H,56,71)(H,58,72)(H,59,67)(H,60,70)(H,61,73)(H,68,69)(H4,52,53,55)/b36-24-/t33-,38-,40-,41-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50233958
PNG
(CHEMBL4087743)
Show SMILES NCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2 |r|
Show InChI InChI=1S/C19H33N9O6/c20-3-5-28-9-10-6-13(28)18(34)27-11(2-1-4-23-19(21)22)16(32)24-8-14(29)26-12(7-15(30)31)17(33)25-10/h10-13H,1-9,20H2,(H,24,32)(H,25,33)(H,26,29)(H,27,34)(H,30,31)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated vitronectin from human integrin alphaVbeta3 measured after 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50276747
PNG
(CHEMBL443362 | c[RGDf-(3R)-Carboxymorpholine])
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H]-2-[#6]-[#8]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H36N8O8/c27-26(28)29-8-4-7-16-22(38)30-13-20(35)31-17(12-21(36)37)23(39)33-18(11-15-5-2-1-3-6-15)25(41)34-9-10-42-14-19(34)24(40)32-16/h1-3,5-6,16-19H,4,7-14H2,(H,30,38)(H,31,35)(H,32,40)(H,33,39)(H,36,37)(H4,27,28,29)/t16-,17-,18+,19+/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human placenta after 3 hrs by liquid scintillation counter


J Med Chem 55: 5024-33 (2012)


Article DOI: 10.1021/jm2016232
BindingDB Entry DOI: 10.7270/Q2FQ9XPF
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523896
PNG
(CHEMBL4585478)
Show SMILES COc1ccc(cc1)S(=O)(=O)C1CCC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C13H17NO5S/c1-19-9-5-7-10(8-6-9)20(17,18)12-4-2-3-11(12)13(15)14-16/h5-8,11-12,16H,2-4H2,1H3,(H,14,15)/t11-,12?/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50233954
PNG
(CHEMBL4066412)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r|
Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDGFRbeta expressed in insect cells using Ulight-Poly GAT[EAY(1:1:1)]n as substrate measured after 30 mins by LANCE m...


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))
BDBM50140179
PNG
(CHEMBL3753748)
Show SMILES [H][C@]12C[C@@]11N(C[C@@]([H])(C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)OC |r|
Show InChI InChI=1S/C21H32N8O8/c1-37-20(36)29-9-11-5-10-7-21(10,29)18(35)28-12(3-2-4-24-19(22)23)16(33)25-8-14(30)27-13(6-15(31)32)17(34)26-11/h10-13H,2-9H2,1H3,(H,25,33)(H,26,34)(H,27,30)(H,28,35)(H,31,32)(H4,22,23,24)/t10-,11+,12-,13-,21+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5/beta1 heterodimer in human K562 cells assessed as inhibition of integrin-mediated human K562 cell adhesion to fib...


Bioorg Med Chem 24: 703-11 (2016)


Article DOI: 10.1016/j.bmc.2015.12.039
BindingDB Entry DOI: 10.7270/Q2KD20S3
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50140177
PNG
(CHEMBL3752070)
Show SMILES [H][C@@]12N[C@@H](CC(O)=O)C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@]1([H])[C@H]2C(=O)OCC)C(C)C |r|
Show InChI InChI=1S/C23H37N7O8/c1-4-38-22(37)16-15-18(16)28-12(8-14(32)33)13(31)9-27-19(34)11(6-5-7-26-23(24)25)29-21(36)17(10(2)3)30-20(15)35/h10-12,15-18,28H,4-9H2,1-3H3,(H,27,34)(H,29,36)(H,30,35)(H,32,33)(H4,24,25,26)/t11-,12-,15+,16+,17-,18+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphav/beta3 heterodimer (unknown origin) assessed as inhibition of integrin-mediated cell adhesion to vitronectin


Bioorg Med Chem 24: 703-11 (2016)


Article DOI: 10.1016/j.bmc.2015.12.039
BindingDB Entry DOI: 10.7270/Q2KD20S3
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523893
PNG
(CHEMBL4448558)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C19H20N2O5S/c22-18(13-5-2-1-3-6-13)20-14-9-11-15(12-10-14)27(25,26)17-8-4-7-16(17)19(23)21-24/h1-3,5-6,9-12,16-17,24H,4,7-8H2,(H,20,22)(H,21,23)/t16-,17?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523896
PNG
(CHEMBL4585478)
Show SMILES COc1ccc(cc1)S(=O)(=O)C1CCC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C13H17NO5S/c1-19-9-5-7-10(8-6-9)20(17,18)12-4-2-3-11(12)13(15)14-16/h5-8,11-12,16H,2-4H2,1H3,(H,14,15)/t11-,12?/m0/s1
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n/an/a 22n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))
BDBM50140178
PNG
(CHEMBL3754350)
Show SMILES [H][C@@]12C[C@]11N(CC[C@@]2([H])NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)OC |r|
Show InChI InChI=1S/C21H32N8O8/c1-37-20(36)29-6-4-11-10-8-21(10,29)18(35)28-12(3-2-5-24-19(22)23)16(33)25-9-14(30)26-13(7-15(31)32)17(34)27-11/h10-13H,2-9H2,1H3,(H,25,33)(H,26,30)(H,27,34)(H,28,35)(H,31,32)(H4,22,23,24)/t10-,11+,12-,13-,21-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5/beta1 heterodimer in human K562 cells assessed as inhibition of integrin-mediated human K562 cell adhesion to fib...


Bioorg Med Chem 24: 703-11 (2016)


Article DOI: 10.1016/j.bmc.2015.12.039
BindingDB Entry DOI: 10.7270/Q2KD20S3
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))
BDBM50233956
PNG
(CHEMBL4075011)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r|
Show InChI InChI=1S/C44H58FN15O9/c1-23-32(18-29-28-16-25(45)7-9-30(28)55-39(29)65)52-24(2)38(23)43(69)49-13-12-48-35(61)10-8-26-22-60(58-57-26)15-4-3-14-59-21-27-17-34(59)42(68)56-31(6-5-11-50-44(46)47)40(66)51-20-36(62)54-33(19-37(63)64)41(67)53-27/h7,9,16,18,22,27,31,33-34,52H,3-6,8,10-15,17,19-21H2,1-2H3,(H,48,61)(H,49,69)(H,51,66)(H,53,67)(H,54,62)(H,55,65)(H,56,68)(H,63,64)(H4,46,47,50)/b29-18-/t27-,31-,33-,34-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50140179
PNG
(CHEMBL3753748)
Show SMILES [H][C@]12C[C@@]11N(C[C@@]([H])(C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)OC |r|
Show InChI InChI=1S/C21H32N8O8/c1-37-20(36)29-9-11-5-10-7-21(10,29)18(35)28-12(3-2-4-24-19(22)23)16(33)25-8-14(30)27-13(6-15(31)32)17(34)26-11/h10-13H,2-9H2,1H3,(H,25,33)(H,26,34)(H,27,30)(H,28,35)(H,31,32)(H4,22,23,24)/t10-,11+,12-,13-,21+/m0/s1
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n/an/a 34n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitro...


Bioorg Med Chem 24: 703-11 (2016)


Article DOI: 10.1016/j.bmc.2015.12.039
BindingDB Entry DOI: 10.7270/Q2KD20S3
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523895
PNG
(CHEMBL4522121)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)c2ccc(CNC(=O)OCc3ccccc3)cc2)cc1 |r|
Show InChI InChI=1S/C28H29N3O7S/c32-26(21-11-9-19(10-12-21)17-29-28(34)38-18-20-5-2-1-3-6-20)30-22-13-15-23(16-14-22)39(36,37)25-8-4-7-24(25)27(33)31-35/h1-3,5-6,9-16,24-25,35H,4,7-8,17-18H2,(H,29,34)(H,30,32)(H,31,33)/t24-,25?/m0/s1
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n/an/a 35n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523893
PNG
(CHEMBL4448558)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C19H20N2O5S/c22-18(13-5-2-1-3-6-13)20-14-9-11-15(12-10-14)27(25,26)17-8-4-7-16(17)19(23)21-24/h1-3,5-6,9-12,16-17,24H,4,7-8H2,(H,20,22)(H,21,23)/t16-,17?/m0/s1
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n/an/a 47n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50389204
PNG
(CHEMBL2062977)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H]-2-[#6]-[#8]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])c(I)c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H35IN8O9/c27-14-8-13(3-4-19(14)36)9-17-25(43)35-6-7-44-12-18(35)24(42)33-15(2-1-5-30-26(28)29)22(40)31-11-20(37)32-16(10-21(38)39)23(41)34-17/h3-4,8,15-18,36H,1-2,5-7,9-12H2,(H,31,40)(H,32,37)(H,33,42)(H,34,41)(H,38,39)(H4,28,29,30)/t15-,16-,17+,18+/m0/s1
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n/an/a 48n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human placenta after 3 hrs by liquid scintillation counter


J Med Chem 55: 5024-33 (2012)


Article DOI: 10.1021/jm2016232
BindingDB Entry DOI: 10.7270/Q2FQ9XPF
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 80n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) phosphorylation


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Legumain


(Homo sapiens (Human))
BDBM50600333
PNG
(CHEMBL5183094)
Show SMILES CCOC(=O)C1CCN(CC1)c1cc(ccc1N)N1CCOCC1
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n/an/a 89n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116746
BindingDB Entry DOI: 10.7270/Q2QZ2G1S
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))
BDBM50233954
PNG
(CHEMBL4066412)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r|
Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))
BDBM50233955
PNG
(CHEMBL4095441)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r|
Show InChI InChI=1S/C50H72FN15O11/c1-4-64(15-12-54-49(74)44-30(2)39(57-31(44)3)24-36-35-22-32(51)9-10-37(35)60-45(36)70)16-17-75-18-19-76-20-21-77-29-34-28-66(63-62-34)14-6-5-13-65-27-33-23-41(65)48(73)61-38(8-7-11-55-50(52)53)46(71)56-26-42(67)59-40(25-43(68)69)47(72)58-33/h9-10,22,24,28,33,38,40-41,57H,4-8,11-21,23,25-27,29H2,1-3H3,(H,54,74)(H,56,71)(H,58,72)(H,59,67)(H,60,70)(H,61,73)(H,68,69)(H4,52,53,55)/b36-24-/t33-,38-,40-,41-/m0/s1
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n/an/a 101n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50585538
PNG
(CHEMBL5087579)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r|
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TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human A549 cells preincubated for 30 mins followed by VN substra...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))
BDBM50233958
PNG
(CHEMBL4087743)
Show SMILES NCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2 |r|
Show InChI InChI=1S/C19H33N9O6/c20-3-5-28-9-10-6-13(28)18(34)27-11(2-1-4-23-19(21)22)16(32)24-8-14(29)26-12(7-15(30)31)17(33)25-10/h10-13H,1-9,20H2,(H,24,32)(H,25,33)(H,26,29)(H,27,34)(H,30,31)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
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n/an/a 152n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of alpha5beta1 (unknown origin)


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50585538
PNG
(CHEMBL5087579)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r|
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TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN sub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50233958
PNG
(CHEMBL4087743)
Show SMILES NCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2 |r|
Show InChI InChI=1S/C19H33N9O6/c20-3-5-28-9-10-6-13(28)18(34)27-11(2-1-4-23-19(21)22)16(32)24-8-14(29)26-12(7-15(30)31)17(33)25-10/h10-13H,1-9,20H2,(H,24,32)(H,25,33)(H,26,29)(H,27,34)(H,30,31)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
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n/an/a 315n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated vitronectin from human integrin alphaVbeta5 measured after 3 hrs by solid-phase receptor binding assay


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50233954
PNG
(CHEMBL4066412)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r|
Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of recombinant human VEGFR2 expressed in Sf9 cells using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE method


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50523892
PNG
(CHEMBL4531703)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C12H13Cl2NO4S/c13-9-5-4-7(6-10(9)14)20(18,19)11-3-1-2-8(11)12(16)15-17/h4-6,8,11,17H,1-3H2,(H,15,16)/t8-,11?/m0/s1
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n/an/a 492n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50600329
PNG
(CHEMBL5197937)
Show SMILES Nc1ccc(cc1N1CCSCC1)N1CCOCC1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116746
BindingDB Entry DOI: 10.7270/Q2QZ2G1S
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50233954
PNG
(CHEMBL4066412)
Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N4)nn2)c1 |r|
Show InChI InChI=1S/C81H114FN27O19/c1-4-105(23-17-87-79(124)70-46(2)61(93-47(70)3)35-57-56-31-49(82)13-14-58(56)98-72(57)117)24-26-126-28-27-125-25-18-88-71(116)48-29-54(127-44-52-42-108(103-101-52)21-7-5-19-106-40-50-32-64(106)77(122)99-59(11-9-15-89-80(83)84)73(118)91-38-66(110)96-62(36-68(112)113)75(120)94-50)34-55(30-48)128-45-53-43-109(104-102-53)22-8-6-20-107-41-51-33-65(107)78(123)100-60(12-10-16-90-81(85)86)74(119)92-39-67(111)97-63(37-69(114)115)76(121)95-51/h13-14,29-31,34-35,42-43,50-51,59-60,62-65,93H,4-12,15-28,32-33,36-41,44-45H2,1-3H3,(H,87,124)(H,88,116)(H,91,118)(H,92,119)(H,94,120)(H,95,121)(H,96,110)(H,97,111)(H,98,117)(H,99,122)(H,100,123)(H,112,113)(H,114,115)(H4,83,84,89)(H4,85,86,90)/b57-35-/t50-,51-,59-,60-,62-,63-,64-,65-/m0/s1
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Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhes...


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50233956
PNG
(CHEMBL4075011)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r|
Show InChI InChI=1S/C44H58FN15O9/c1-23-32(18-29-28-16-25(45)7-9-30(28)55-39(29)65)52-24(2)38(23)43(69)49-13-12-48-35(61)10-8-26-22-60(58-57-26)15-4-3-14-59-21-27-17-34(59)42(68)56-31(6-5-11-50-44(46)47)40(66)51-20-36(62)54-33(19-37(63)64)41(67)53-27/h7,9,16,18,22,27,31,33-34,52H,3-6,8,10-15,17,19-21H2,1-2H3,(H,48,61)(H,49,69)(H,51,66)(H,53,67)(H,54,62)(H,55,65)(H,56,68)(H,63,64)(H4,46,47,50)/b29-18-/t27-,31-,33-,34-/m0/s1
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Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhes...


J Med Chem 60: 248-262 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01266
BindingDB Entry DOI: 10.7270/Q2CC12ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50523897
PNG
(CHEMBL4531635)
Show SMILES ONC(=O)[C@H]1CCCC1S(=O)(=O)c1ccc(NC(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C20H22N2O6S/c23-19(22-25)17-7-4-8-18(17)29(26,27)16-11-9-15(10-12-16)21-20(24)28-13-14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,25H,4,7-8,13H2,(H,21,24)(H,22,23)/t17-,18?/m0/s1
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University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP9 (unknown origin) pre-incubated for 5 mins before Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate addition and measur...


Bioorg Med Chem 27: 1891-1902 (2019)


Article DOI: 10.1016/j.bmc.2019.03.043
BindingDB Entry DOI: 10.7270/Q2RR22PK
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50600332
PNG
(CHEMBL5194542)
Show SMILES Nc1ccc(cc1N1CCC2(CC1)OCCO2)N1CCOCC1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116746
BindingDB Entry DOI: 10.7270/Q2QZ2G1S
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50600334
PNG
(CHEMBL5175987)
Show SMILES Nc1ccc(cc1N1CCSCC1)N1CCSCC1
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n/an/a 757n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116746
BindingDB Entry DOI: 10.7270/Q2QZ2G1S
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM50600328
PNG
(CHEMBL5185780)
Show SMILES Nc1ccc(cc1N1CCOCC1)N1CCOCC1
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n/an/a 844n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116746
BindingDB Entry DOI: 10.7270/Q2QZ2G1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50327751
PNG
((S)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-c1cn(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6](-[#8])=O)-c2ccccc2)nn1 |r|
Show InChI InChI=1S/C16H21N7O3/c17-16(18)19-8-4-7-12-9-23(22-21-12)10-13(24)20-14(15(25)26)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,20,24)(H,25,26)(H4,17,18,19)/t14-/m1/s1
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n/an/a 1.02E+3n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alphaVbeta5


J Med Chem 53: 7119-28 (2010)


Article DOI: 10.1021/jm100754z
BindingDB Entry DOI: 10.7270/Q2R211NF
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))
BDBM50327755
PNG
((S)-3-(2-{4-[2-(4-Carbamimidoylpiperazin-1-yl)ethy...)
Show SMILES NC(=N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(O)=O)c3ccccc3)nn2)CC1 |r|
Show InChI InChI=1S/C19H26N8O3/c20-19(21)26-10-8-25(9-11-26)7-6-15-12-27(24-23-15)13-16(28)22-17(18(29)30)14-4-2-1-3-5-14/h1-5,12,17H,6-11,13H2,(H3,20,21)(H,22,28)(H,29,30)/t17-/m1/s1
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n/an/a 1.27E+3n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alphaVbeta5


J Med Chem 53: 7119-28 (2010)


Article DOI: 10.1021/jm100754z
BindingDB Entry DOI: 10.7270/Q2R211NF
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50327751
PNG
((S)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-c1cn(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6](-[#8])=O)-c2ccccc2)nn1 |r|
Show InChI InChI=1S/C16H21N7O3/c17-16(18)19-8-4-7-12-9-23(22-21-12)10-13(24)20-14(15(25)26)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,20,24)(H,25,26)(H4,17,18,19)/t14-/m1/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alphaVbeta3


J Med Chem 53: 7119-28 (2010)


Article DOI: 10.1021/jm100754z
BindingDB Entry DOI: 10.7270/Q2R211NF
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50390492
PNG
(CHEMBL2071605)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H41N9O8/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31)/t17-,18-,19+,20-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN sub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01468
BindingDB Entry DOI: 10.7270/Q2SN0DVG
More data for this
Ligand-Target Pair
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