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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'krieger' and Initial = 'k'   
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
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM81484
PNG
(BROMPERIDOL | Bromoperidol | CAS_2448 | NSC_2448)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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240n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50530672
PNG
(CHEMBL4461948)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 390n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM81484
PNG
(BROMPERIDOL | Bromoperidol | CAS_2448 | NSC_2448)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 520n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50530692
PNG
(CHEMBL3544895)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)c1ccc(Cl)cc1 |c:16|
Show InChI InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
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n/an/a 560n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50044442
PNG
(1-(4-Fluoro-phenyl)-4-piperidin-1-yl-butan-1-one |...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCCCC1
Show InChI InChI=1S/C15H20FNO/c16-14-8-6-13(7-9-14)15(18)5-4-12-17-10-2-1-3-11-17/h6-9H,1-5,10-12H2
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n/an/a 620n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50019953
PNG
(1-(4-Fluoro-phenyl)-4-(4-hydroxy-piperidin-1-yl)-b...)
Show SMILES OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C15H20FNO2/c16-13-5-3-12(4-6-13)15(19)2-1-9-17-10-7-14(18)8-11-17/h3-6,14,18H,1-2,7-11H2
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n/an/a 690n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50530672
PNG
(CHEMBL4461948)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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n/an/a 760n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50019949
PNG
(1-(4-Fluoro-phenyl)-4-(4-hydroxy-4-phenyl-piperidi...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2
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TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590307
PNG
(CHEMBL5192523)
Show SMILES NC(=N)NCCCC(=O)c1ccc(F)cc1
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590295
PNG
(CHEMBL5188685)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50474701
PNG
(CHEMBL147830)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-10,17H,1-2,11-15H2
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590297
PNG
(CHEMBL5202744)
Show SMILES OC1(CCN(CCCC(=O)c2ccccc2)CC1)c1ccc(Br)cc1
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n/an/a 2.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50530694
PNG
(CHEMBL4556173)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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n/an/a 2.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590292
PNG
(CHEMBL5209184)
Show SMILES OC1(CCN(CCCC(=O)c2ccccc2)CC1)c1ccc(F)cc1
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n/an/a 3.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50219049
PNG
(1-(4-Chloro-phenyl)-4-[4-(4-chloro-phenyl)-4-hydro...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23Cl2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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n/an/a 5.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50027218
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,4,7,12-16H2
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n/an/a 5.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590298
PNG
(CHEMBL5187419)
Show SMILES COc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Br)cc1
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n/an/a 5.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590291
PNG
(CHEMBL5188423)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1
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n/an/a 6.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50017705
PNG
(1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetra...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O |c:16|
Show InChI InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
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n/an/a 1.22E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590304
PNG
(CHEMBL5186626)
Show SMILES Fc1ccc(OCCCN2CCC(CC2)c2ccccc2)cc1
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n/an/a 1.40E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590301
PNG
(CHEMBL5197884)
Show SMILES CC(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590288
PNG
(CHEMBL5184111)
Show SMILES CCc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590286
PNG
(CHEMBL5190404)
Show SMILES COc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590293
PNG
(CHEMBL5206734)
Show SMILES COc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(F)cc1
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n/an/a 4.20E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590305
PNG
(CHEMBL5176318)
Show SMILES CC1CC(C)CN(CCCOc2ccc(F)cc2)C1
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n/an/a 4.20E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590287
PNG
(CHEMBL5183965)
Show SMILES Cc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1
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n/an/a 1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590300
PNG
(CHEMBL5179967)
Show SMILES OC1(CCN(CC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
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n/an/a 1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590285
PNG
(CHEMBL5177021)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Br)cc2)CC1)c1ccc(Cl)cc1
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590306
PNG
(CHEMBL5180429)
Show SMILES CC1CCCCN1CCCOc1ccc(F)cc1
PDB

UniProtKB/SwissProt

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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590303
PNG
(CHEMBL5176605)
Show SMILES CC1CC(C)CN(CCCC(=O)c2ccc(cc2)C(C)(C)C)C1
PDB

UniProtKB/SwissProt

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n/an/a 2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590302
PNG
(CHEMBL5186906)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(O)(CC1)c1ccc(Cl)cc1
PDB

UniProtKB/SwissProt

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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590289
PNG
(CHEMBL5206485)
Show SMILES CC(C)c1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1
PDB

UniProtKB/SwissProt

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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590290
PNG
(CHEMBL5171543)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1
PDB

UniProtKB/SwissProt

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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590299
PNG
(CHEMBL5170696)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Br)cc1
PDB

UniProtKB/SwissProt

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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590296
PNG
(CHEMBL5185872)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1
PDB

UniProtKB/SwissProt

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n/an/a>2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50590294
PNG
(CHEMBL5172875)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(F)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
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UniChem
Article
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n/an/a 2.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair