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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'nakao' and Initial = 'y'   
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
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 0.200n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 0.330n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP12


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 0.390n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP8


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 0.470n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP13


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393111
PNG
(CHEMBL2153261)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 0.570n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 0.790n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 1.20n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50215927
PNG
(4-(1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amin...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccc[nH]1
Show InChI InChI=1S/C10H9N5/c11-10-14-7-3-5-13-8(9(7)15-10)6-2-1-4-12-6/h1-5,12H,(H3,11,14,15)
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n/an/a 1.60n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 1.70n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 2n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP1


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393115
PNG
(CHEMBL575945)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C14H11N5/c15-14-18-11-5-6-16-12(13(11)19-14)9-7-17-10-4-2-1-3-8(9)10/h1-7,17H,(H3,15,18,19)
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n/an/a 2.80n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50269601
PNG
(CHEMBL507449 | cyclotheonamide E)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-c1ccccc1 |r,t:34|
Show InChI InChI=1S/C43H58N10O9/c1-4-25(2)36-40(60)49-29(22-28-14-17-30(54)18-15-28)16-19-34(55)47-24-32(51-38(58)26(3)48-35(56)23-27-10-6-5-7-11-27)42(62)53-21-9-13-33(53)39(59)50-31(37(57)41(61)52-36)12-8-20-46-43(44)45/h5-7,10-11,14-19,25-26,29,31-33,36,54H,4,8-9,12-13,20-24H2,1-3H3,(H,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,58)(H,52,61)(H4,44,45,46)/b19-16+/t25-,26+,29-,31+,32+,33+,36+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 667-70 (1998)


Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50393111
PNG
(CHEMBL2153261)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 3n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393110
PNG
(CHEMBL2153260)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccco1
Show InChI InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 3.20n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3397-402 (1999)


BindingDB Entry DOI: 10.7270/Q2G44SGN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 6.40n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50003299
PNG
(CHEMBL469919)
Show SMILES [Na+].[H][C@]12CCCC(C)(C)[C@]1([H])CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@]21[H])=C\OS([O-])(=O)=O |r|
Show InChI InChI=1S/C24H36O5S.Na/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);/q;+1/p-1/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1
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n/an/a 9n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50213272
PNG
(CHEBI:6426 | LEUPEPTIN | Leupeptin)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r|
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n/an/a 9.20n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3397-402 (1999)


BindingDB Entry DOI: 10.7270/Q2G44SGN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50259920
PNG
(CHEMBL448342 | Cyclotheonamide E3)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H]-1-[#7]-[#6](=O)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#6](-[#6])-[#6] |r,t:34|
Show InChI InChI=1S/C40H60N10O9/c1-6-23(4)33-37(57)46-26(20-25-11-14-27(51)15-12-25)13-16-31(52)44-21-29(48-35(55)24(5)45-32(53)19-22(2)3)39(59)50-18-8-10-30(50)36(56)47-28(34(54)38(58)49-33)9-7-17-43-40(41)42/h11-16,22-24,26,28-30,33,51H,6-10,17-21H2,1-5H3,(H,44,52)(H,45,53)(H,46,57)(H,47,56)(H,48,55)(H,49,58)(H4,41,42,43)/b16-13+/t23-,24-,26+,28-,29-,30-,33+/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 667-70 (1998)


Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50215927
PNG
(4-(1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amin...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccc[nH]1
Show InChI InChI=1S/C10H9N5/c11-10-14-7-3-5-13-8(9(7)15-10)6-2-1-4-12-6/h1-5,12H,(H3,11,14,15)
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n/an/a 10n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50393110
PNG
(CHEMBL2153260)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccco1
Show InChI InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 12n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50259922
PNG
(CHEMBL505589 | Cyclotheonamide E2)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H]-1-[#7]-[#6](=O)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-c1ccccc1 |r,t:34|
Show InChI InChI=1S/C42H56N10O9/c1-4-24(2)34-39(59)48-28(22-26-14-17-29(53)18-15-26)16-19-33(54)46-23-31(50-36(56)25(3)47-37(57)27-10-6-5-7-11-27)41(61)52-21-9-13-32(52)38(58)49-30(35(55)40(60)51-34)12-8-20-45-42(43)44/h5-7,10-11,14-19,24-25,28,30-32,34,53H,4,8-9,12-13,20-23H2,1-3H3,(H,46,54)(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,60)(H4,43,44,45)/b19-16+/t24-,25-,28+,30-,31-,32-,34+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 667-70 (1998)


Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 19n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118723
PNG
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6]-1=O)-[#7]-[#6]=O |r,t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 667-70 (1998)


Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50003297
PNG
(CHEMBL474265)
Show SMILES [#6]\[#7+](-[#6])=[#6](\[#7])-[#7].[H][C@]12[#6]-[#6]-[#6]C([#6])([#6])[C@]1([H])[#6]-[#6][C@]1([#6])[#6@@H](-[#6]-[#6]-c3ccoc3)\[#6](-[#6]-[#6][C@]21[H])=[#6]\[#8]S([#8-])(=O)=O |r|
Show InChI InChI=1S/C24H36O5S.C3H9N3/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;1-6(2)3(4)5/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);1-2H3,(H3,4,5)/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1
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n/an/a 25n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50003300
PNG
(CHEMBL444779)
Show SMILES CN1C(N)Nc2c(C1=O)n(C)c[n+]2C.[H][C@]12CCCC(C)(C)[C@]1([H])CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@]21[H])=C\OS([O-])(=O)=O |r|
Show InChI InChI=1S/C24H36O5S.C8H13N5O/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);4,8H,9H2,1-3H3/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1
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n/an/a 27n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50217331
PNG
(TOKARAMIDE A)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-c1ccc(-[#8])cc1)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
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n/an/a 29n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3397-402 (1999)


BindingDB Entry DOI: 10.7270/Q2G44SGN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50003298
PNG
(HALISULPHATESODIUM | halisulphatesodium)
Show SMILES [Na+].[H][C@@]12CCC[C@@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C\Cc3cc(O)ccc3O)[C@]1(C)CCCC2(C)C |r|
Show InChI InChI=1S/C30H48O6S.Na/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);/q;+1/p-1/b21-13+;/t22-,24+,27-,28+,30+;/m1./s1
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n/an/a 35n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 36.6n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 62.9n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 83.3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50003296
PNG
(CHEMBL507385 | halisulphate1-methylherbipoline)
Show SMILES CN1C(N)Nc2c(C1=O)n(C)c[n+]2C.[H][C@@]12CCC[C@@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C\Cc3cc(O)ccc3O)[C@]1(C)CCCC2(C)C |r|
Show InChI InChI=1S/C30H48O6S.C8H13N5O/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);4,8H,9H2,1-3H3/b21-13+;/t22-,24+,27-,28+,30+;/m1./s1
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n/an/a>100n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50377384
PNG
(AZUMAMIDE C)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](CC=CCCC(O)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O |w:11.10|
Show InChI InChI=1S/C27H38N4O7/c1-15(2)23-27(38)28-17(4)25(36)30-21(14-18-10-12-19(32)13-11-18)26(37)29-20(16(3)24(35)31-23)8-6-5-7-9-22(33)34/h5-6,10-13,15-17,20-21,23,32H,7-9,14H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)(H,31,35)(H,33,34)/t16-,17+,20+,21+,23+/m0/s1
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n/an/a 1.17E+3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50372469
PNG
(AZUMAMIDE E)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](CC=CCCC(O)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O |w:11.10|
Show InChI InChI=1S/C27H38N4O6/c1-16(2)23-27(37)28-18(4)25(35)30-21(15-19-11-7-5-8-12-19)26(36)29-20(17(3)24(34)31-23)13-9-6-10-14-22(32)33/h5-9,11-12,16-18,20-21,23H,10,13-15H2,1-4H3,(H,28,37)(H,29,36)(H,30,35)(H,31,34)(H,32,33)/t17-,18+,20+,21+,23+/m0/s1
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n/an/a 1.22E+3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50377383
PNG
(AZUMAMIDE B)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](CC=CCCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O |w:11.10|
Show InChI InChI=1S/C27H39N5O6/c1-15(2)23-27(38)29-17(4)25(36)31-21(14-18-10-12-19(33)13-11-18)26(37)30-20(16(3)24(35)32-23)8-6-5-7-9-22(28)34/h5-6,10-13,15-17,20-21,23,33H,7-9,14H2,1-4H3,(H2,28,34)(H,29,38)(H,30,37)(H,31,36)(H,32,35)/t16-,17+,20+,21+,23+/m0/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50372469
PNG
(AZUMAMIDE E)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](CC=CCCC(O)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O |w:11.10|
Show InChI InChI=1S/C27H38N4O6/c1-16(2)23-27(37)28-18(4)25(35)30-21(15-19-11-7-5-8-12-19)26(36)29-20(17(3)24(34)31-23)13-9-6-10-14-22(32)33/h5-9,11-12,16-18,20-21,23H,10,13-15H2,1-4H3,(H,28,37)(H,29,36)(H,30,35)(H,31,34)(H,32,33)/t17-,18+,20+,21+,23+/m0/s1
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n/an/a 2.28E+3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50377384
PNG
(AZUMAMIDE C)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](CC=CCCC(O)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O |w:11.10|
Show InChI InChI=1S/C27H38N4O7/c1-15(2)23-27(38)28-17(4)25(36)30-21(14-18-10-12-19(32)13-11-18)26(37)29-20(16(3)24(35)31-23)8-6-5-7-9-22(33)34/h5-6,10-13,15-17,20-21,23,32H,7-9,14H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)(H,31,35)(H,33,34)/t16-,17+,20+,21+,23+/m0/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50377383
PNG
(AZUMAMIDE B)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](CC=CCCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O |w:11.10|
Show InChI InChI=1S/C27H39N5O6/c1-15(2)23-27(38)29-17(4)25(36)31-21(14-18-10-12-19(33)13-11-18)26(37)30-20(16(3)24(35)32-23)8-6-5-7-9-22(28)34/h5-6,10-13,15-17,20-21,23,33H,7-9,14H2,1-4H3,(H2,28,34)(H,29,38)(H,30,37)(H,31,36)(H,32,35)/t16-,17+,20+,21+,23+/m0/s1
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n/an/a 3.66E+3n/an/an/an/an/an/a



Waseda University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem Lett 18: 2982-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.053
BindingDB Entry DOI: 10.7270/Q20G3M1G
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393109
PNG
(CHEMBL2153264)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccccn1
Show InChI InChI=1S/C11H9N5/c12-11-15-8-4-6-14-9(10(8)16-11)7-3-1-2-5-13-7/h1-6H,(H3,12,15,16)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50393109
PNG
(CHEMBL2153264)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccccn1
Show InChI InChI=1S/C11H9N5/c12-11-15-8-4-6-14-9(10(8)16-11)7-3-1-2-5-13-7/h1-6H,(H3,12,15,16)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393108
PNG
(CHEMBL2153266)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C15H11N5/c16-15-19-12-5-6-17-13(14(12)20-15)10-7-9-3-1-2-4-11(9)18-8-10/h1-8H,(H3,16,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393113
PNG
(CHEMBL2153265)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C11H9N5/c12-11-15-8-3-5-14-9(10(8)16-11)7-2-1-4-13-6-7/h1-6H,(H3,12,15,16)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Sus scrofa)
BDBM50393109
PNG
(CHEMBL2153264)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccccn1
Show InChI InChI=1S/C11H9N5/c12-11-15-8-4-6-14-9(10(8)16-11)7-3-1-2-5-13-7/h1-6H,(H3,12,15,16)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PIM1 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50215926
PNG
(4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]py...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50393110
PNG
(CHEMBL2153260)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccco1
Show InChI InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50393108
PNG
(CHEMBL2153266)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C15H11N5/c16-15-19-12-5-6-17-13(14(12)20-15)10-7-9-3-1-2-4-11(9)18-8-10/h1-8H,(H3,16,19,20)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PIM1 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50393114
PNG
(CHEMBL2153267)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C12H10N4/c13-12-15-9-6-7-14-10(11(9)16-12)8-4-2-1-3-5-8/h1-7H,(H3,13,15,16)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
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