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Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with Target = 'TrmD' AND taxid = 71421   
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
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225676
PNG
(GTC000449A)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)NCC1(CCCCC1)NC(=O)c1cccc2nocc12
Show InChI InChI=1S/C26H31N3O3/c1-25(2,3)19-10-7-9-18(15-19)23(30)27-17-26(13-5-4-6-14-26)28-24(31)20-11-8-12-22-21(20)16-32-29-22/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,30)(H,28,31)
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D3R
n/an/a 5.01n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225677
PNG
(GTC000450A)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)NCC1(CCCC1)NC(=O)c1cccc2nocc12
Show InChI InChI=1S/C25H29N3O3/c1-24(2,3)18-9-6-8-17(14-18)22(29)26-16-25(12-4-5-13-25)27-23(30)19-10-7-11-21-20(19)15-31-28-21/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,29)(H,27,30)
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n/an/a 5.01n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225678
PNG
(GTC000451A)
Show SMILES Cc1cccc(c1)C(=O)NCC1(CCCC1)NC(=O)c1cccc2nocc12
Show InChI InChI=1S/C22H23N3O3/c1-15-6-4-7-16(12-15)20(26)23-14-22(10-2-3-11-22)24-21(27)17-8-5-9-19-18(17)13-28-25-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,26)(H,24,27)
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n/an/a 158n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225687
PNG
(GTC000460A)
Show SMILES NC(=O)c1ccc(N[C@@H]2CC[C@@H](O)C2)nc1
Show InChI InChI=1S/C11H15N3O2/c12-11(16)7-1-4-10(13-6-7)14-8-2-3-9(15)5-8/h1,4,6,8-9,15H,2-3,5H2,(H2,12,16)(H,13,14)/t8-,9-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225684
PNG
(GTC000457A)
Show SMILES NC(=O)c1ccc(NC2CCCC2)nc1
Show InChI InChI=1S/C11H15N3O/c12-11(15)8-5-6-10(13-7-8)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,12,15)(H,13,14)
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n/an/a 200n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225696
PNG
(GTC000469A)
Show SMILES NC[C@H]1CCC[C@@H](CNc2ccc(cn2)C(N)=O)C1
Show InChI InChI=1S/C14H22N4O/c15-7-10-2-1-3-11(6-10)8-17-13-5-4-12(9-18-13)14(16)19/h4-5,9-11H,1-3,6-8,15H2,(H2,16,19)(H,17,18)/t10-,11+/m0/s1
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n/an/a 501n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225685
PNG
(GTC000458A)
Show SMILES NC(=O)c1ccc(NCC2CCCC2)nc1
Show InChI InChI=1S/C12H17N3O/c13-12(16)10-5-6-11(15-8-10)14-7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H2,13,16)(H,14,15)
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n/an/a 501n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225694
PNG
(GTC000467A)
Show SMILES NC(=O)c1ccc(NC2CCC(C2)c2ccccc2)nc1
Show InChI InChI=1S/C17H19N3O/c18-17(21)14-7-9-16(19-11-14)20-15-8-6-13(10-15)12-4-2-1-3-5-12/h1-5,7,9,11,13,15H,6,8,10H2,(H2,18,21)(H,19,20)
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n/an/a 631n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225691
PNG
(GTC000464A)
Show SMILES NC(=O)c1cnc(NC2CCCC2)nc1N
Show InChI InChI=1S/C10H15N5O/c11-8-7(9(12)16)5-13-10(15-8)14-6-3-1-2-4-6/h5-6H,1-4H2,(H2,12,16)(H3,11,13,14,15)
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n/an/a 631n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225698
PNG
(GTC000471A)
Show SMILES CN1CCN(CC1)c1ccccc1CNc1ccc(cn1)C(N)=O
Show InChI InChI=1S/C18H23N5O/c1-22-8-10-23(11-9-22)16-5-3-2-4-14(16)12-20-17-7-6-15(13-21-17)18(19)24/h2-7,13H,8-12H2,1H3,(H2,19,24)(H,20,21)
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n/an/a 794n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225701
PNG
(GTC000474A)
Show SMILES CC(C)(C)CNc1ncc(C(N)=O)c(N)n1
Show InChI InChI=1S/C10H17N5O/c1-10(2,3)5-14-9-13-4-6(8(12)16)7(11)15-9/h4H,5H2,1-3H3,(H2,12,16)(H3,11,13,14,15)
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n/an/a 794n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225681
PNG
(GTC000454A)
Show SMILES COc1ccccc1CNc1ccc(cn1)C(N)=O
Show InChI InChI=1S/C14H15N3O2/c1-19-12-5-3-2-4-10(12)8-16-13-7-6-11(9-17-13)14(15)18/h2-7,9H,8H2,1H3,(H2,15,18)(H,16,17)
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n/an/a 794n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225686
PNG
(GTC000459A)
Show SMILES NC(=O)c1ccc(NCc2ccccc2O)nc1
Show InChI InChI=1S/C13H13N3O2/c14-13(18)10-5-6-12(16-8-10)15-7-9-3-1-2-4-11(9)17/h1-6,8,17H,7H2,(H2,14,18)(H,15,16)
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n/an/a 1.26E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225695
PNG
(GTC000468A)
Show SMILES NC(=O)c1ccc(N[C@H]2C[C@H](O)[C@@H](CO)C2)nc1
Show InChI InChI=1S/C12H17N3O3/c13-12(18)7-1-2-11(14-5-7)15-9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H2,13,18)(H,14,15)/t8-,9-,10+/m1/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225679
PNG
(GTC000452A)
Show SMILES NC(=O)c1ccc(NCc2cccc(O)c2)nc1
Show InChI InChI=1S/C13H13N3O2/c14-13(18)10-4-5-12(16-8-10)15-7-9-2-1-3-11(17)6-9/h1-6,8,17H,7H2,(H2,14,18)(H,15,16)
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n/an/a 2.00E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225697
PNG
(GTC000470A)
Show SMILES NC(=O)c1ccc(NCc2ccccc2N2CCOCC2)nc1
Show InChI InChI=1S/C17H20N4O2/c18-17(22)14-5-6-16(20-12-14)19-11-13-3-1-2-4-15(13)21-7-9-23-10-8-21/h1-6,12H,7-11H2,(H2,18,22)(H,19,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225689
PNG
(GTC000462A)
Show SMILES Nc1nonc1C(=O)NCC1CCCCC1
Show InChI InChI=1S/C10H16N4O2/c11-9-8(13-16-14-9)10(15)12-6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,14)(H,12,15)
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n/an/a 2.00E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225700
PNG
(GTC000473A)
Show SMILES COc1ccc(cc1)C(=O)n1ncnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-10(11)12-6-13-14/h2-6H,1H3,(H2,11,12,13)
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n/an/a 2.51E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225672
PNG
(GTC000444A)
Show SMILES NC(=O)c1ccc(NCc2ccccc2)nc1
Show InChI InChI=1S/C13H13N3O/c14-13(17)11-6-7-12(16-9-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,17)(H,15,16)
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n/an/a 3.16E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225680
PNG
(GTC000453A)
Show SMILES CN(C)c1cccc(CNc2ccc(cn2)C(N)=O)c1
Show InChI InChI=1S/C15H18N4O/c1-19(2)13-5-3-4-11(8-13)9-17-14-7-6-12(10-18-14)15(16)20/h3-8,10H,9H2,1-2H3,(H2,16,20)(H,17,18)
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n/an/a 3.98E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225682
PNG
(GTC000455A)
Show SMILES CN(C)c1ccccc1CNc1ccc(cn1)C(N)=O
Show InChI InChI=1S/C15H18N4O/c1-19(2)13-6-4-3-5-11(13)9-17-14-8-7-12(10-18-14)15(16)20/h3-8,10H,9H2,1-2H3,(H2,16,20)(H,17,18)
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n/an/a 6.31E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225683
PNG
(GTC000456A)
Show SMILES Nc1nonc1C(=O)N[C@@H]1CC[C@H](O)C1
Show InChI InChI=1S/C8H12N4O3/c9-7-6(11-15-12-7)8(14)10-4-1-2-5(13)3-4/h4-5,13H,1-3H2,(H2,9,12)(H,10,14)/t4-,5+/m1/s1
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n/an/a 7.94E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225688
PNG
(GTC000461A)
Show SMILES Cc1cccc(c1)C(=O)NCCC1(CNc2ccc(cn2)C(N)=O)CCCCC1
Show InChI InChI=1S/C23H30N4O2/c1-17-6-5-7-18(14-17)22(29)25-13-12-23(10-3-2-4-11-23)16-27-20-9-8-19(15-26-20)21(24)28/h5-9,14-15H,2-4,10-13,16H2,1H3,(H2,24,28)(H,25,29)(H,26,27)
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n/an/a 7.94E+3n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225690
PNG
(GTC000463A)
Show SMILES Nc1nonc1C(=O)N1CCN(Cc2ccccn2)CC1
Show InChI InChI=1S/C13H16N6O2/c14-12-11(16-21-17-12)13(20)19-7-5-18(6-8-19)9-10-3-1-2-4-15-10/h1-4H,5-9H2,(H2,14,17)
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n/an/a 1.58E+4n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225693
PNG
(GTC000466A)
Show SMILES Nc1nonc1C(=O)N[C@@H]1C[C@H]1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C12H13N5O4S/c13-11-10(16-21-17-11)12(18)15-9-5-8(9)6-1-3-7(4-2-6)22(14,19)20/h1-4,8-9H,5H2,(H2,13,17)(H,15,18)(H2,14,19,20)/t8-,9+/m0/s1
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D3R
n/an/a 1.58E+4n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225692
PNG
(GTC000465A)
Show SMILES Nc1nonc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C8H13N5O2/c9-7-6(12-15-13-7)8(14)11-5-1-3-10-4-2-5/h5,10H,1-4H2,(H2,9,13)(H,11,14)
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D3R
n/an/a 2.00E+4n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225673
PNG
(GTC000445A)
Show SMILES NC(=O)c1ccc(N)nc1
Show InChI InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
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PDB
D3R
n/an/a 2.51E+4n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225675
PNG
(GTC000448A)
Show SMILES Nc1nonc1C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4O2/c11-7-3-1-6(2-4-7)5-13-10(16)8-9(12)15-17-14-8/h1-4H,5H2,(H2,12,15)(H,13,16)
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D3R
n/an/a 3.98E+4n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225699
PNG
(GTC000472A)
Show SMILES CN1CCN(CC1)C(=O)c1nonc1N
Show InChI InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)8(14)6-7(9)11-15-10-6/h2-5H2,1H3,(H2,9,11)
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D3R
n/an/a 1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50391357
PNG
(CHEMBL69810 | GTC000446A)
Show SMILES c1nc(c[nH]1)-c1ccncc1
Show InChI InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-5-10-6-11-8/h1-6H,(H,10,11)
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D3R
n/an/a 1.58E+5n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
TrmD


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM225674
PNG
(GTC000447A)
Show SMILES c1c[nH]c(n1)-c1ccncc1
Show InChI InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-6H,(H,10,11)
PDB

UniProtKB/SwissProt

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D3R
n/an/a 3.16E+5n/an/an/an/an/an/a



D3R



Assay Description
ScintillationProximity_Assay


D3R 226: (2015)


BindingDB Entry DOI: 10.7270/Q2833QWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)