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Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'grembecka' and Initial = 'j'   
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
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50017478
PNG
(Amastatin | CHEMBL28650 | Leu[1psi,CHOHCONH]ValVal...)
Show SMILES CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1
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30n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50129681
PNG
(3-[(1-Amino-3-phenyl-propyl)-hydroxy-phosphinoyl]-...)
Show SMILES OC(=O)C(Cc1ccc(O)cc1)CP(O)(O)C(=N)CCc1ccccc1
Show InChI InChI=1S/C19H24NO5P/c20-18(11-8-14-4-2-1-3-5-14)26(24,25)13-16(19(22)23)12-15-6-9-17(21)10-7-15/h1-7,9-10,16,20-21,24-26H,8,11-13H2,(H,22,23)
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36n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N (APN) from pig kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50117680
PNG
(CHEMBL3613792)
Show SMILES NC(=N)c1ccc(cc1)C1C2C(C3CCCN13)C(=O)N(Cc1ccc(F)cc1)C2=O
Show InChI InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)
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57n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129685
PNG
(2-Amino-4-methyl-pentanal | CHEMBL88476)
Show SMILES CC(C)CC(N)C=O
Show InChI InChI=1S/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3
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60n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129683
PNG
(2-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoylmet...)
Show SMILES CC(C)CC(CP(O)(O)C(=N)CC(C)C)C(O)=O
Show InChI InChI=1S/C12H26NO4P/c1-8(2)5-10(12(14)15)7-18(16,17)11(13)6-9(3)4/h8-10,13,16-18H,5-7H2,1-4H3,(H,14,15)
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65n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129684
PNG
(3-[(1-amino-3-phenyl-propyl)-hydroxy-phosphinoyl]-...)
Show SMILES OC(=O)C(Cc1ccccc1)CP(O)(O)C(=N)CCc1ccccc1
Show InChI InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17,20,23-25H,11-14H2,(H,21,22)
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66n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129681
PNG
(3-[(1-Amino-3-phenyl-propyl)-hydroxy-phosphinoyl]-...)
Show SMILES OC(=O)C(Cc1ccc(O)cc1)CP(O)(O)C(=N)CCc1ccccc1
Show InChI InChI=1S/C19H24NO5P/c20-18(11-8-14-4-2-1-3-5-14)26(24,25)13-16(19(22)23)12-15-6-9-17(21)10-7-15/h1-7,9-10,16,20-21,24-26H,8,11-13H2,(H,22,23)
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67n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129682
PNG
(2-[(1-Amino-3-phenyl-propyl)-hydroxy-phosphinoylme...)
Show SMILES CC(C)CC(CP(O)(O)C(=N)CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H26NO4P/c1-12(2)10-14(16(18)19)11-22(20,21)15(17)9-8-13-6-4-3-5-7-13/h3-7,12,14,17,20-22H,8-11H2,1-2H3,(H,18,19)
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74n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129683
PNG
(2-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoylmet...)
Show SMILES CC(C)CC(CP(O)(O)C(=N)CC(C)C)C(O)=O
Show InChI InChI=1S/C12H26NO4P/c1-8(2)5-10(12(14)15)7-18(16,17)11(13)6-9(3)4/h8-10,13,16-18H,5-7H2,1-4H3,(H,14,15)
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110n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129679
PNG
((1-Amino-3-methyl-butyl)-phosphonic acid | 1-amino...)
Show SMILES CC(C)CC(N)P(O)(O)=O
Show InChI InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)
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230n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50129684
PNG
(3-[(1-amino-3-phenyl-propyl)-hydroxy-phosphinoyl]-...)
Show SMILES OC(=O)C(Cc1ccccc1)CP(O)(O)C(=N)CCc1ccccc1
Show InChI InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17,20,23-25H,11-14H2,(H,21,22)
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276n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N (APN) from pig kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50117692
PNG
(CHEMBL3613791)
Show SMILES NC(=N)c1ccc(cc1)C1C2C(C3CCCN13)C(=O)N(Cc1ccccc1)C2=O
Show InChI InChI=1S/C23H24N4O2/c24-21(25)16-10-8-15(9-11-16)20-19-18(17-7-4-12-26(17)20)22(28)27(23(19)29)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H3,24,25)
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310n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129677
PNG
(3-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoyl]-p...)
Show SMILES CC(C)CC(=N)P(O)(O)CCC(O)=O
Show InChI InChI=1S/C8H18NO4P/c1-6(2)5-7(9)14(12,13)4-3-8(10)11/h6,9,12-14H,3-5H2,1-2H3,(H,10,11)
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330n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50129682
PNG
(2-[(1-Amino-3-phenyl-propyl)-hydroxy-phosphinoylme...)
Show SMILES CC(C)CC(CP(O)(O)C(=N)CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H26NO4P/c1-12(2)10-14(16(18)19)11-22(20,21)15(17)9-8-13-6-4-3-5-7-13/h3-7,12,14,17,20-22H,8-11H2,1-2H3,(H,18,19)
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1.01E+3n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N (APN) from pig kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50129683
PNG
(2-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoylmet...)
Show SMILES CC(C)CC(CP(O)(O)C(=N)CC(C)C)C(O)=O
Show InChI InChI=1S/C12H26NO4P/c1-8(2)5-10(12(14)15)7-18(16,17)11(13)6-9(3)4/h8-10,13,16-18H,5-7H2,1-4H3,(H,14,15)
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1.02E+3n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N (APN) from pig kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50129677
PNG
(3-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoyl]-p...)
Show SMILES CC(C)CC(=N)P(O)(O)CCC(O)=O
Show InChI InChI=1S/C8H18NO4P/c1-6(2)5-7(9)14(12,13)4-3-8(10)11/h6,9,12-14H,3-5H2,1-2H3,(H,10,11)
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1.42E+3n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N (APN) from pig kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129680
PNG
(CHEMBL423870 | {[hydroxy(1-hydroxy-3-methylbutyl)p...)
Show SMILES CC(C)CC(O)P([O-])(=O)NCC([O-])=O
Show InChI InChI=1S/C7H16NO5P/c1-5(2)3-7(11)14(12,13)8-4-6(9)10/h5,7,11H,3-4H2,1-2H3,(H,9,10)(H2,8,12,13)/p-2
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4.88E+3n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50129679
PNG
((1-Amino-3-methyl-butyl)-phosphonic acid | 1-amino...)
Show SMILES CC(C)CC(N)P(O)(O)=O
Show InChI InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)
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5.50E+4n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards aminopeptidase N (APN) from pig kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50129678
PNG
(2-[(1-Amino-3-methyl-butyl)-hydroxy-phosphinoyloxy...)
Show SMILES CC(C)CC(N)P(O)(=O)OC(CC(C)C)C(O)=O
Show InChI InChI=1S/C11H24NO5P/c1-7(2)5-9(11(13)14)17-18(15,16)10(12)6-8(3)4/h7-10H,5-6,12H2,1-4H3,(H,13,14)(H,15,16)
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5.80E+4n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney


J Med Chem 46: 2641-55 (2003)


Article DOI: 10.1021/jm030795v
BindingDB Entry DOI: 10.7270/Q27P903F
More data for this
Ligand-Target Pair
Tubulin


(Homo sapiens (Human))
BDBM59225
PNG
(Boronic acid, cis-6 | Boronic acid, trans-6)
Show SMILES COc1cc(C=Cc2ccc(OC)c(c2)B(O)O)cc(OC)c1OC
Show InChI InChI=1S/C18H21BO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,20-21H,1-4H3
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n/an/a 17n/an/an/an/an/an/a



University of Virginia



Assay Description
IC50 values for inhibition of cell growth using MCF-7 cell line were obtained by measuring the amount of total cell protein with the sulforhodamine B...


Chem Biol 12: 1007-14 (2005)


Article DOI: 10.1016/j.chembiol.2005.06.016
BindingDB Entry DOI: 10.7270/Q2DN43HC
More data for this
Ligand-Target Pair
Tubulin


(Homo sapiens (Human))
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 32n/an/an/an/an/an/a



University of Virginia



Assay Description
IC50 values for inhibition of cell growth using MCF-7 cell line were obtained by measuring the amount of total cell protein with the sulforhodamine B...


Chem Biol 12: 1007-14 (2005)


Article DOI: 10.1016/j.chembiol.2005.06.016
BindingDB Entry DOI: 10.7270/Q2DN43HC
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM50117750
PNG
(CHEMBL3586090)
Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12
Show InChI InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3
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n/an/a 46n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))
BDBM50117744
PNG
(CHEMBL3613789)
Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(CC(F)F)cc12
Show InChI InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3
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n/an/a 65n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))
BDBM50117746
PNG
(CHEMBL3613786)
Show SMILES FC(F)c1nnc(s1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12
Show InChI InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2
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n/an/a 82n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))
BDBM50117749
PNG
(CHEMBL3613784)
Show SMILES FC(F)(F)Cc1cc2c(ncnc2s1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
Show InChI InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2
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n/an/a 92n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))
BDBM50117745
PNG
(CHEMBL3613788)
Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(CCF)cc12
Show InChI InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3
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n/an/a 260n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))
BDBM152235
PNG
(US8993552, 70)
Show SMILES CCCc1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1
Show InChI InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
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US Patent
n/an/a 430n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation ...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Homo sapiens (Human))
BDBM59225
PNG
(Boronic acid, cis-6 | Boronic acid, trans-6)
Show SMILES COc1cc(C=Cc2ccc(OC)c(c2)B(O)O)cc(OC)c1OC
Show InChI InChI=1S/C18H21BO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,20-21H,1-4H3
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n/an/a 470n/an/an/an/an/an/a



University of Virginia



Assay Description
IC50 values for inhibition of cell growth using MCF-7 cell line were obtained by measuring the amount of total cell protein with the sulforhodamine B...


Chem Biol 12: 1007-14 (2005)


Article DOI: 10.1016/j.chembiol.2005.06.016
BindingDB Entry DOI: 10.7270/Q2DN43HC
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152232
PNG
(US8993552, 67)
Show SMILES CC(C)c1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1
Show InChI InChI=1S/C18H25N5S2/c1-12(2)14-9-13-15(20-11-21-16(13)24-14)22-5-7-23(8-6-22)17-19-10-18(3,4)25-17/h9,11-12H,5-8,10H2,1-4H3
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n/an/a 650n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation ...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM50117743
PNG
(CHEMBL3613790)
Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(cc12)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3
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n/an/a 674n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123672
PNG
(US8748618, AI-4-49)
Show SMILES Clc1cc(Cl)c2[nH]c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C12H7Cl2N3/c13-7-5-8(14)11-10(6-7)16-12(17-11)9-3-1-2-4-15-9/h1-6H,(H,16,17)
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n/an/a 700n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Runt-Related Transcription Factor 1 Isoform AML1C


(Homo sapiens (Human))
BDBM31183
PNG
(thiazol-2-amine, 14)
Show SMILES Nc1nc(cs1)-c1ccccc1Cl
Show InChI InChI=1S/C9H7ClN2S/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
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n/an/a 700n/an/an/an/an/an/a



University of Virginia at Charlottesville



Assay Description
His6-CBFbeta (1-141) was expressed and purified with the exception of the protease cleavage step. Cerulean-Runt domain fusion protein (Runx1 41-190) ...


Chem Biol 14: 1186-97 (2007)


Article DOI: 10.1016/j.chembiol.2007.09.006
BindingDB Entry DOI: 10.7270/Q2862DTN
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123674
PNG
(US8748618, AI-4-48)
Show SMILES FC(F)(F)c1cc(Cl)c2[nH]c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C13H7ClF3N3/c14-8-5-7(13(15,16)17)6-10-11(8)20-12(19-10)9-3-1-2-4-18-9/h1-6H,(H,19,20)
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n/an/a 760n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM50117748
PNG
(CHEMBL3612085)
Show SMILES Cc1nnc(s1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12
Show InChI InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
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n/an/a 779n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123684
PNG
(US8748618, LD-2-101)
Show SMILES COc1ccnc(c1)-c1nc2ccc(CO)cc2[nH]1
Show InChI InChI=1S/C14H13N3O2/c1-19-10-4-5-15-13(7-10)14-16-11-3-2-9(8-18)6-12(11)17-14/h2-7,18H,8H2,1H3,(H,16,17)
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US Patent
n/an/a 1.00E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123665
PNG
(US8748618, AI-10-47)
Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C13H8F3N3O/c14-13(15,16)20-8-4-5-9-11(7-8)19-12(18-9)10-3-1-2-6-17-10/h1-7H,(H,18,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123675
PNG
(US8748618, AI-10-3)
Show SMILES C1CN(CCO1)c1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C16H16N4O/c1-2-6-17-14(3-1)16-18-13-5-4-12(11-15(13)19-16)20-7-9-21-10-8-20/h1-6,11H,7-10H2,(H,18,19)
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US Patent
n/an/a 1.00E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Runt-Related Transcription Factor 1 Isoform AML1C


(Homo sapiens (Human))
BDBM31183
PNG
(thiazol-2-amine, 14)
Show SMILES Nc1nc(cs1)-c1ccccc1Cl
Show InChI InChI=1S/C9H7ClN2S/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
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n/an/a 1.10E+3n/an/an/an/a7.523



University of Virginia at Charlottesville



Assay Description
For the FRET measurements, the Cerulean-Runt (Runx1 41-190) and Venus-CBFbeta (1-141) fusion proteins were dialyzed into FRET assay buffer. Protein c...


Chem Biol 14: 1186-97 (2007)


Article DOI: 10.1016/j.chembiol.2007.09.006
BindingDB Entry DOI: 10.7270/Q2862DTN
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123673
PNG
(US8748618, LD-2-23)
Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C13H8F3N3/c14-13(15,16)8-4-5-9-11(7-8)19-12(18-9)10-3-1-2-6-17-10/h1-7H,(H,18,19)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152231
PNG
(US8993552, 66)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(CC1)c1nnc(s1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N6S2/c1-2-9-7-10-11(19-8-20-12(10)25-9)23-3-5-24(6-4-23)14-22-21-13(26-14)15(16,17)18/h7-8H,2-6H2,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation ...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152230
PNG
(US8993552, 65)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1
Show InChI InChI=1S/C17H23N5S2/c1-4-12-9-13-14(19-11-20-15(13)23-12)21-5-7-22(8-6-21)16-18-10-17(2,3)24-16/h9,11H,4-8,10H2,1-3H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...


J Med Chem 58: 7465-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00975
BindingDB Entry DOI: 10.7270/Q25H7J2H
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152230
PNG
(US8993552, 65)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1
Show InChI InChI=1S/C17H23N5S2/c1-4-12-9-13-14(19-11-20-15(13)23-12)21-5-7-22(8-6-21)16-18-10-17(2,3)24-16/h9,11H,4-8,10H2,1-3H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation ...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152211
PNG
(BDBM152229 | US8993552, 1)
Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C19H25N5S2/c1-19(2)11-20-18(26-19)24-9-7-23(8-10-24)16-15-13-5-3-4-6-14(13)25-17(15)22-12-21-16/h12H,3-11H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
One potential limitation of the above FP assay is the risk of selection of compounds that may interfere with the FP assays and produce so called fals...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152245
PNG
(US8993552, 80)
Show SMILES CCc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1
Show InChI InChI=1S/C20H24N4S/c1-2-17-12-18-19(21-14-22-20(18)25-17)23-16-8-10-24(11-9-16)13-15-6-4-3-5-7-15/h3-7,12,14,16H,2,8-11,13H2,1H3,(H,21,22,23)
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US Patent
n/an/a 1.30E+3n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation ...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123671
PNG
(US8748618, AI-10-51)
Show SMILES OCc1cc2nc([nH]c2cc1Cl)-c1ccccn1
Show InChI InChI=1S/C13H10ClN3O/c14-9-6-12-11(5-8(9)7-18)16-13(17-12)10-3-1-2-4-15-10/h1-6,18H,7H2,(H,16,17)
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US Patent
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123670
PNG
(US8748618, LD-1-39)
Show SMILES OCc1c(F)cc2[nH]c(nc2c1F)-c1ccccn1
Show InChI InChI=1S/C13H9F2N3O/c14-8-5-10-12(11(15)7(8)6-19)18-13(17-10)9-3-1-2-4-16-9/h1-5,19H,6H2,(H,17,18)
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US Patent
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123659
PNG
(US8748618, AI-4-70 (or) LD-2-21)
Show SMILES CC(C)Oc1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C15H15N3O/c1-10(2)19-11-6-7-12-14(9-11)18-15(17-12)13-5-3-4-8-16-13/h3-10H,1-2H3,(H,17,18)
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US Patent
n/an/a 1.40E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123669
PNG
(US8748618, AI-4-43)
Show SMILES Fc1cc2[nH]c(nc2c(F)c1F)-c1ccccn1
Show InChI InChI=1S/C12H6F3N3/c13-6-5-8-11(10(15)9(6)14)18-12(17-8)7-3-1-2-4-16-7/h1-5H,(H,17,18)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
Core-binding factor subunit beta (CBFB)


(Homo sapiens (Human))
BDBM123657
PNG
(US8748618, LD-1-29 (or) AI-10-54)
Show SMILES CCOc1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C14H13N3O/c1-2-18-10-6-7-11-13(9-10)17-14(16-11)12-5-3-4-8-15-12/h3-9H,2H2,1H3,(H,16,17)
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US Patent
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the R...


US Patent US8748618 (2014)


BindingDB Entry DOI: 10.7270/Q25M64C7
More data for this
Ligand-Target Pair
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