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Compile Data Set for Download or QSAR

Found 962 hits with Last Name = 'baughman' and Initial = 'bm'   
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
PA/PB1


(Hepatitis C virus)
BDBM50385503
PNG
(CHEMBL2040554)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,28,29)
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84n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50125801
PNG
(4-[1-Benzyl-4-(4-chloro-benzyl)-piperidin-4-yl]-2-...)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,28,29)
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90n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50115581
PNG
((Z)-2-Hydroxy-4-oxo-4-(4-phenoxy-phenyl)-but-2-eno...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H12O5/c17-14(10-15(18)16(19)20)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,10H2,(H,19,20)
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280n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385491
PNG
(CHEMBL2040581)
Show SMILES C[C@@H](NC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1)c1ccccc1
Show InChI InChI=1S/C17H15N5O3/c1-10(11-5-3-2-4-6-11)20-16(24)13-14(23)17(25)22-15(21-13)12-9-18-7-8-19-12/h2-10,23H,1H3,(H,20,24)(H,21,22,25)/t10-/m1/s1
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290n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385500
PNG
(CHEMBL2040552)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C14H16N2O4/c17-12(9-13(18)14(19)20)10-1-3-11(4-2-10)16-7-5-15-6-8-16/h1-4,15H,5-9H2,(H,19,20)
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300n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50115579
PNG
((Z)-2-hydroxy-4-oxo-4-phenyl-but-2-enoic acid | 2-...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccccc1
Show InChI InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
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480n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PA/PB1


(Hepatitis C virus)
BDBM50385488
PNG
(CHEMBL2040578)
Show SMILES CC(NC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1)c1ccccc1
Show InChI InChI=1S/C17H15N5O3/c1-10(11-5-3-2-4-6-11)20-16(24)13-14(23)17(25)22-15(21-13)12-9-18-7-8-19-12/h2-10,23H,1H3,(H,20,24)(H,21,22,25)
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720n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM33410
PNG
(CHEMBL16755 | N-hydroxyisoquinolinedione, 2)
Show SMILES ON1C(=O)Cc2ccccc2C1=O
Show InChI InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
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850n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50152559
PNG
(4-Biphenyl-4-yl-2,4-dioxo-butyric acid | CHEMBL182...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H12O4/c17-14(10-15(18)16(19)20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
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960n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385515
PNG
(CHEMBL2040569)
Show SMILES Oc1c(nc([nH]c1=O)-c1cnccn1)C(=O)NCC1CC1
Show InChI InChI=1S/C13H13N5O3/c19-10-9(12(20)16-5-7-1-2-7)17-11(18-13(10)21)8-6-14-3-4-15-8/h3-4,6-7,19H,1-2,5H2,(H,16,20)(H,17,18,21)
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990n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385494
PNG
(CHEMBL2040584)
Show SMILES OC[C@@H](NC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1)c1ccccc1
Show InChI InChI=1S/C17H15N5O4/c23-9-12(10-4-2-1-3-5-10)20-16(25)13-14(24)17(26)22-15(21-13)11-8-18-6-7-19-11/h1-8,12,23-24H,9H2,(H,20,25)(H,21,22,26)/t12-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50183503
PNG
(5,6-dihydroxy-2-pyrazin-2-ylpyrimidine-4-carboxyli...)
Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1
Show InChI InChI=1S/C9H6N4O4/c14-6-5(9(16)17)12-7(13-8(6)15)4-3-10-1-2-11-4/h1-3,14H,(H,16,17)(H,12,13,15)
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1.10E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385486
PNG
(CHEMBL2040576)
Show SMILES Oc1c(nc([nH]c1=O)-c1cnccn1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C16H12FN5O3/c17-10-3-1-9(2-4-10)7-20-15(24)12-13(23)16(25)22-14(21-12)11-8-18-5-6-19-11/h1-6,8,23H,7H2,(H,20,24)(H,21,22,25)
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1.20E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385493
PNG
(CHEMBL2040583)
Show SMILES C[C@@H](NC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1)C1CCCCC1
Show InChI InChI=1S/C17H21N5O3/c1-10(11-5-3-2-4-6-11)20-16(24)13-14(23)17(25)22-15(21-13)12-9-18-7-8-19-12/h7-11,23H,2-6H2,1H3,(H,20,24)(H,21,22,25)/t10-/m1/s1
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1.39E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385492
PNG
(CHEMBL2040582)
Show SMILES C[C@@H](NC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1)c1ccc(C)cc1
Show InChI InChI=1S/C18H17N5O3/c1-10-3-5-12(6-4-10)11(2)21-17(25)14-15(24)18(26)23-16(22-14)13-9-19-7-8-20-13/h3-9,11,24H,1-2H3,(H,21,25)(H,22,23,26)/t11-/m1/s1
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1.61E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385519
PNG
(CHEMBL2040574)
Show SMILES Oc1c(nc([nH]c1=O)-c1cnccn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C16H13N5O3/c22-13-12(15(23)19-8-10-4-2-1-3-5-10)20-14(21-16(13)24)11-9-17-6-7-18-11/h1-7,9,22H,8H2,(H,19,23)(H,20,21,24)
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1.65E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385510
PNG
(CHEMBL181602)
Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1ccccn1
Show InChI InChI=1S/C10H7N3O4/c14-7-6(10(16)17)12-8(13-9(7)15)5-3-1-2-4-11-5/h1-4,14H,(H,16,17)(H,12,13,15)
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1.84E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385501
PNG
(CHEMBL2040553)
Show SMILES COc1ccc(cc1)C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C11H10O5/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
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1.97E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50258085
PNG
(4-(4-(benzyloxy)phenyl)-2-hydroxy-4-oxobut-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H14O5/c18-15(10-16(19)17(20)21)13-6-8-14(9-7-13)22-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)
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1.99E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50152575
PNG
(2,4-Dioxo-4-o-tolyl-butyric acid | CHEMBL1829214 |...)
Show SMILES Cc1ccccc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
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2.00E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385490
PNG
(CHEMBL2040580)
Show SMILES C[C@H](NC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1)c1ccccc1
Show InChI InChI=1S/C17H15N5O3/c1-10(11-5-3-2-4-6-11)20-16(24)13-14(23)17(25)22-15(21-13)12-9-18-7-8-19-12/h2-10,23H,1H3,(H,20,24)(H,21,22,25)/t10-/m0/s1
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2.28E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385505
PNG
(CHEMBL2040555)
Show SMILES Cc1cc(C)c(C(=O)CC(=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C13H14O4/c1-7-4-8(2)12(9(3)5-7)10(14)6-11(15)13(16)17/h4-5H,6H2,1-3H3,(H,16,17)
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2.44E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385518
PNG
(CHEMBL2040573)
Show SMILES Oc1c(nc([nH]c1=O)-c1cnccn1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C15H17N5O3/c21-12-11(14(22)18-9-4-2-1-3-5-9)19-13(20-15(12)23)10-8-16-6-7-17-10/h6-9,21H,1-5H2,(H,18,22)(H,19,20,23)
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3.56E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385508
PNG
(CHEMBL2040563)
Show SMILES Cn1cnc(c1)-c1nc(C(O)=O)c(O)c(=O)[nH]1
Show InChI InChI=1S/C9H8N4O4/c1-13-2-4(10-3-13)7-11-5(9(16)17)6(14)8(15)12-7/h2-3,14H,1H3,(H,16,17)(H,11,12,15)
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5.01E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385485
PNG
(CHEMBL2040575)
Show SMILES Cc1ccc(CNC(=O)c2nc([nH]c(=O)c2O)-c2cnccn2)cc1
Show InChI InChI=1S/C17H15N5O3/c1-10-2-4-11(5-3-10)8-20-16(24)13-14(23)17(25)22-15(21-13)12-9-18-6-7-19-12/h2-7,9,23H,8H2,1H3,(H,20,24)(H,21,22,25)
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7.10E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385514
PNG
(CHEMBL2040568)
Show SMILES COC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1
Show InChI InChI=1S/C10H8N4O4/c1-18-10(17)6-7(15)9(16)14-8(13-6)5-4-11-2-3-12-5/h2-4,15H,1H3,(H,13,14,16)
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8.00E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385487
PNG
(CHEMBL2040577)
Show SMILES COc1ccc(CNC(=O)c2nc([nH]c(=O)c2O)-c2cnccn2)cc1
Show InChI InChI=1S/C17H15N5O4/c1-26-11-4-2-10(3-5-11)8-20-16(24)13-14(23)17(25)22-15(21-13)12-9-18-6-7-19-12/h2-7,9,23H,8H2,1H3,(H,20,24)(H,21,22,25)
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1.12E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385507
PNG
(CHEMBL2040562)
Show SMILES CC(=O)Nc1cccc(c1)-c1nc(C(O)=O)c(O)c(=O)[nH]1
Show InChI InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19)
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1.87E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385509
PNG
(CHEMBL2040564)
Show SMILES COC(=O)c1nc([nH]c(=O)c1O)-c1cn(C)cn1
Show InChI InChI=1S/C10H10N4O4/c1-14-3-5(11-4-14)8-12-6(10(17)18-2)7(15)9(16)13-8/h3-4,15H,1-2H3,(H,12,13,16)
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2.03E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385506
PNG
(CHEMBL2040561)
Show SMILES OC(=O)c1nc2-c3ncccc3Cn2c(=O)c1O
Show InChI InChI=1S/C11H7N3O4/c15-8-7(11(17)18)13-9-6-5(2-1-3-12-6)4-14(9)10(8)16/h1-3,15H,4H2,(H,17,18)
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2.16E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385495
PNG
(CHEMBL2040585)
Show SMILES Oc1c(nc([nH]c1=O)-c1cnccn1)C(=O)NC1CCCc2ccccc12
Show InChI InChI=1S/C19H17N5O3/c25-16-15(23-17(24-19(16)27)14-10-20-8-9-21-14)18(26)22-13-7-3-5-11-4-1-2-6-12(11)13/h1-2,4,6,8-10,13,25H,3,5,7H2,(H,22,26)(H,23,24,27)
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2.43E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385516
PNG
(CHEMBL2040570)
Show SMILES CCCCNC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1
Show InChI InChI=1S/C13H15N5O3/c1-2-3-4-16-12(20)9-10(19)13(21)18-11(17-9)8-7-14-5-6-15-8/h5-7,19H,2-4H2,1H3,(H,16,20)(H,17,18,21)
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2.86E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385513
PNG
(CHEMBL2040567)
Show SMILES Cc1cccnc1-c1nc(C(O)=O)c(O)c(=O)[nH]1
Show InChI InChI=1S/C11H9N3O4/c1-5-3-2-4-12-6(5)9-13-7(11(17)18)8(15)10(16)14-9/h2-4,15H,1H3,(H,17,18)(H,13,14,16)
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3.86E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385512
PNG
(CHEMBL2040566)
Show SMILES Cn1c(nc(C(O)=O)c(O)c1=O)-c1ccccn1
Show InChI InChI=1S/C11H9N3O4/c1-14-9(6-4-2-3-5-12-6)13-7(11(17)18)8(15)10(14)16/h2-5,15H,1H3,(H,17,18)
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4.90E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385511
PNG
(CHEMBL2040565)
Show SMILES COC(=O)c1nc([nH]c(=O)c1O)-c1ccccn1
Show InChI InChI=1S/C11H9N3O4/c1-18-11(17)7-8(15)10(16)14-9(13-7)6-4-2-3-5-12-6/h2-5,15H,1H3,(H,13,14,16)
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5.04E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385517
PNG
(CHEMBL2040571)
Show SMILES CCC(C)CNC(=O)c1nc([nH]c(=O)c1O)-c1cnccn1
Show InChI InChI=1S/C14H17N5O3/c1-3-8(2)6-17-13(21)10-11(20)14(22)19-12(18-10)9-7-15-4-5-16-9/h4-5,7-8,20H,3,6H2,1-2H3,(H,17,21)(H,18,19,22)
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7.05E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to PA N-terminal domain (Competitive)


ACS Chem Biol 7: 526-34 (2012)


Article DOI: 10.1021/cb200439z
BindingDB Entry DOI: 10.7270/Q2JQ121G
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440613
PNG
(CHEMBL2426365)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(NCc2ccccc2)c1
Show InChI InChI=1S/C33H45N5O2/c39-32(37-20-12-28(13-21-37)35-16-4-5-17-35)27-10-11-30(31(24-27)34-25-26-8-2-1-3-9-26)33(40)38-22-14-29(15-23-38)36-18-6-7-19-36/h1-3,8-11,24,28-29,34H,4-7,12-23,25H2
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n/an/a 39n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440563
PNG
(CHEMBL2426360)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c2ccccc12
Show InChI InChI=1S/C30H40N4O2/c35-29(33-19-11-23(12-20-33)31-15-3-4-16-31)27-9-10-28(26-8-2-1-7-25(26)27)30(36)34-21-13-24(14-22-34)32-17-5-6-18-32/h1-2,7-10,23-24H,3-6,11-22H2
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n/an/a 43n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440612
PNG
(CHEMBL2426366)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Cc2ccccc2)c1
Show InChI InChI=1S/C33H44N4O2/c38-32(36-20-12-29(13-21-36)34-16-4-5-17-34)27-10-11-31(28(25-27)24-26-8-2-1-3-9-26)33(39)37-22-14-30(15-23-37)35-18-6-7-19-35/h1-3,8-11,25,29-30H,4-7,12-24H2
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n/an/a 48n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440603
PNG
(CHEMBL2426498)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C26H38N4O2/c31-25(29-17-9-23(10-18-29)27-13-1-2-14-27)21-5-7-22(8-6-21)26(32)30-19-11-24(12-20-30)28-15-3-4-16-28/h5-8,23-24H,1-4,9-20H2
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n/an/a 48n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440614
PNG
(CHEMBL2426364)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Nc2ccccc2)c1
Show InChI InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
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n/an/a 49n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440613
PNG
(CHEMBL2426365)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(NCc2ccccc2)c1
Show InChI InChI=1S/C33H45N5O2/c39-32(37-20-12-28(13-21-37)35-16-4-5-17-35)27-10-11-30(31(24-27)34-25-26-8-2-1-3-9-26)33(40)38-22-14-29(15-23-38)36-18-6-7-19-36/h1-3,8-11,24,28-29,34H,4-7,12-23,25H2
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n/an/a 50n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440612
PNG
(CHEMBL2426366)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Cc2ccccc2)c1
Show InChI InChI=1S/C33H44N4O2/c38-32(36-20-12-29(13-21-36)34-16-4-5-17-34)27-10-11-31(28(25-27)24-26-8-2-1-3-9-26)33(39)37-22-14-30(15-23-37)35-18-6-7-19-35/h1-3,8-11,25,29-30H,4-7,12-24H2
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n/an/a 51n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440611
PNG
(CHEMBL2426367)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Oc2ccccc2)c1
Show InChI InChI=1S/C32H42N4O3/c37-31(35-20-12-26(13-21-35)33-16-4-5-17-33)25-10-11-29(30(24-25)39-28-8-2-1-3-9-28)32(38)36-22-14-27(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,26-27H,4-7,12-23H2
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n/an/a 53n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440611
PNG
(CHEMBL2426367)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Oc2ccccc2)c1
Show InChI InChI=1S/C32H42N4O3/c37-31(35-20-12-26(13-21-35)33-16-4-5-17-33)25-10-11-29(30(24-25)39-28-8-2-1-3-9-28)32(38)36-22-14-27(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,26-27H,4-7,12-23H2
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n/an/a 58n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440569
PNG
(CHEMBL2424678)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(nc1)C(=O)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C25H37N5O2/c31-24(29-15-7-21(8-16-29)27-11-1-2-12-27)20-5-6-23(26-19-20)25(32)30-17-9-22(10-18-30)28-13-3-4-14-28/h5-6,19,21-22H,1-4,7-18H2
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n/an/a 61n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440610
PNG
(CHEMBL2426368)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(c1)-c1ccccc1
Show InChI InChI=1S/C32H42N4O2/c37-31(35-20-12-27(13-21-35)33-16-4-5-17-33)26-10-11-29(30(24-26)25-8-2-1-3-9-25)32(38)36-22-14-28(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,27-28H,4-7,12-23H2
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n/an/a 61n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440614
PNG
(CHEMBL2426364)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(Nc2ccccc2)c1
Show InChI InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
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n/an/a 64n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440610
PNG
(CHEMBL2426368)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(C(=O)N2CCC(CC2)N2CCCC2)c(c1)-c1ccccc1
Show InChI InChI=1S/C32H42N4O2/c37-31(35-20-12-27(13-21-35)33-16-4-5-17-33)26-10-11-29(30(24-26)25-8-2-1-3-9-25)32(38)36-22-14-28(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,27-28H,4-7,12-23H2
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n/an/a 66n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
Lethal(3)malignant brain tumor-like protein 3 (L3MBTL3)


(Homo sapiens (Human))
BDBM50440560
PNG
(CHEMBL2426363)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(s1)C(=O)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C24H36N4O2S/c29-23(27-15-7-19(8-16-27)25-11-1-2-12-25)21-5-6-22(31-21)24(30)28-17-9-20(10-18-28)26-13-3-4-14-26/h5-6,19-20H,1-4,7-18H2
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n/an/a 68n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay


J Med Chem 56: 7358-71 (2013)


Article DOI: 10.1021/jm400919p
BindingDB Entry DOI: 10.7270/Q2B27WRP
More data for this
Ligand-Target Pair
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