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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 724.7
BDBM280996
Wt: 739.7
BDBM281004
Wt: 705.3
BDBM281005
Wt: 705.3
BDBM281007
Wt: 706.3
BDBM281008
Wt: 762.9
BDBM281021
Wt: 756.9
BDBM281024
Wt: 749.7
BDBM281027
Wt: 714.9
BDBM281028
Wt: 748.9
BDBM281029
Wt: 753.7
BDBM281042
Wt: 740.7
BDBM281043
Wt: 724.7
BDBM281044
Wt: 688.8
BDBM281045
Wt: 750.7
BDBM281015
Displayed 1 to 15 (of 55 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 hits in this display   
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
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM280996
PNG
((12S,15S,18S)? 15,18-Bis-(3-amino-propyl)-4,6-dich...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(Cl)cc(Cl)c2Sc2ccccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCN)C1=O
Show InChI InChI=1S/C36H43Cl2N7O3S/c1-45-31(17-23-20-41-28-10-4-3-9-26(23)28)35(47)43-21-24-16-25(37)18-27(38)33(24)49-32-13-5-2-8-22(32)19-42-29(11-6-14-39)34(46)44-30(36(45)48)12-7-15-40/h2-5,8-10,13,16,18,20,29-31,41-42H,6-7,11-12,14-15,17,19,21,39-40H2,1H3,(H,43,47)(H,44,46)/t29-,30-,31-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281042
PNG
((11S,14S,17S)-11-(3-Amino-propyl)-23,25-dichloro-1...)
Show SMILES CNCCCC[C@@H]1NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O
Show InChI InChI=1S/C37H46Cl2N8O3S/c1-41-15-6-5-12-31-37(50)47(2)32(18-24-21-43-29-11-4-3-10-27(24)29)35(49)45-22-25-17-26(38)19-28(39)33(25)51-36-23(9-8-16-42-36)20-44-30(13-7-14-40)34(48)46-31/h3-4,8-11,16-17,19,21,30-32,41,43-44H,5-7,12-15,18,20,22,40H2,1-2H3,(H,45,49)(H,46,48)/t30-,31-,32-/m0/s1
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n/an/a<100n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281015
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2nc(Br)ccc2Sc2ncccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C35H44BrN9O3S/c1-45-29(18-23-20-40-25-10-3-2-9-24(23)25)33(47)42-21-28-30(13-14-31(36)43-28)49-34-22(8-7-17-39-34)19-41-26(12-6-16-38)32(46)44-27(35(45)48)11-4-5-15-37/h2-3,7-10,13-14,17,20,26-27,29,40-41H,4-6,11-12,15-16,18-19,21,37-38H2,1H3,(H,42,47)(H,44,46)/t26-,27-,29-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281007
PNG
((8S,11S,14S)-8-((1H-Indol-3-yl)methyl)-11-(4-amino...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cncc(Cl)c2Sc2ccccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C36H45ClN8O3S/c1-45-31(17-24-20-41-28-11-4-3-10-26(24)28)35(47)43-21-25-18-40-22-27(37)33(25)49-32-14-5-2-9-23(32)19-42-29(13-8-16-39)34(46)44-30(36(45)48)12-6-7-15-38/h2-5,9-11,14,18,20,22,29-31,41-42H,6-8,12-13,15-17,19,21,38-39H2,1H3,(H,43,47)(H,44,46)/t29-,30-,31-/m0/s1
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n/an/a<390n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281005
PNG
((8S,11S,14S)-8-((1H-Indol-3-yl)methyl)-11-(4-amino...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(Cl)ncc2Sc2ccccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C36H45ClN8O3S/c1-45-30(17-24-20-40-27-11-4-3-10-26(24)27)35(47)43-21-25-18-33(37)42-22-32(25)49-31-14-5-2-9-23(31)19-41-28(13-8-16-39)34(46)44-29(36(45)48)12-6-7-15-38/h2-5,9-11,14,18,20,22,28-30,40-41H,6-8,12-13,15-17,19,21,38-39H2,1H3,(H,43,47)(H,44,46)/t28-,29-,30-/m0/s1
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n/an/a<390n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281004
PNG
((8S,11S,14S)-8-((1H-Indol-3-yl)methyl)-11-(4-amino...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2c(Cl)cnc(Cl)c2Sc2ccccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C36H44Cl2N8O3S/c1-46-30(17-23-19-41-27-11-4-3-10-24(23)27)35(48)44-20-25-26(37)21-43-33(38)32(25)50-31-14-5-2-9-22(31)18-42-28(13-8-16-40)34(47)45-29(36(46)49)12-6-7-15-39/h2-5,9-11,14,19,21,28-30,41-42H,6-8,12-13,15-18,20,39-40H2,1H3,(H,44,48)(H,45,47)/t28-,29-,30-/m0/s1
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n/an/a<390n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281008
PNG
((7S,10S,13S)? 13-((1H-Indol-3-yl)methyl)-10-(4-ami...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(Cl)ncc2Sc2ncccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C35H44ClN9O3S/c1-45-29(16-23-19-40-26-10-3-2-9-25(23)26)33(47)43-20-24-17-31(36)42-21-30(24)49-34-22(8-7-15-39-34)18-41-27(12-6-14-38)32(46)44-28(35(45)48)11-4-5-13-37/h2-3,7-10,15,17,19,21,27-29,40-41H,4-6,11-14,16,18,20,37-38H2,1H3,(H,43,47)(H,44,46)/t27-,28-,29-/m0/s1
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n/an/a<390n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281043
PNG
((11S,14S,17S)-14-(4-Amino-butyl)-23,25-dichloro-11...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(Cl)cc(Cl)c2Sc2ncccc2CN[C@@H](CCCO)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C36H43Cl2N7O4S/c1-45-31(17-23-20-41-28-10-3-2-9-26(23)28)34(48)43-21-24-16-25(37)18-27(38)32(24)50-35-22(8-6-14-40-35)19-42-29(12-7-15-46)33(47)44-30(36(45)49)11-4-5-13-39/h2-3,6,8-10,14,16,18,20,29-31,41-42,46H,4-5,7,11-13,15,17,19,21,39H2,1H3,(H,43,48)(H,44,47)/t29-,30-,31-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281028
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN(C)c1nccc2Sc3ncccc3CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCc12
Show InChI InChI=1S/C37H50N10O3S/c1-46(2)33-27-23-44-35(49)31(20-25-22-42-28-12-5-4-11-26(25)28)47(3)37(50)30(13-6-7-16-38)45-34(48)29(14-8-17-39)43-21-24-10-9-18-41-36(24)51-32(27)15-19-40-33/h4-5,9-12,15,18-19,22,29-31,42-43H,6-8,13-14,16-17,20-21,23,38-39H2,1-3H3,(H,44,49)(H,45,48)/t29-,30-,31-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281045
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2Sc2ncc(F)cc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C36H45FN8O3S/c1-45-31(18-24-20-40-28-11-4-3-10-27(24)28)34(47)42-19-23-9-2-5-14-32(23)49-35-25(17-26(37)22-43-35)21-41-29(13-8-16-39)33(46)44-30(36(45)48)12-6-7-15-38/h2-5,9-11,14,17,20,22,29-31,40-41H,6-8,12-13,15-16,18-19,21,38-39H2,1H3,(H,42,47)(H,44,46)/t29-,30-,31-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281021
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2nc(ccc2Sc2ncccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)-c1ccnc(C)c1
Show InChI InChI=1S/C41H50N10O3S/c1-26-21-27(16-20-44-26)31-14-15-37-35(49-31)25-48-39(53)36(22-29-24-46-32-11-4-3-10-30(29)32)51(2)41(54)34(12-5-6-17-42)50-38(52)33(13-7-18-43)47-23-28-9-8-19-45-40(28)55-37/h3-4,8-11,14-16,19-21,24,33-34,36,46-47H,5-7,12-13,17-18,22-23,25,42-43H2,1-2H3,(H,48,53)(H,50,52)/t33-,34-,36-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281024
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2nc(ccc2Sc2ncccc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)N1CCOCC1
Show InChI InChI=1S/C39H52N10O4S/c1-48-33(22-27-24-43-29-10-3-2-9-28(27)29)37(51)45-25-32-34(13-14-35(46-32)49-18-20-53-21-19-49)54-38-26(8-7-17-42-38)23-44-30(12-6-16-41)36(50)47-31(39(48)52)11-4-5-15-40/h2-3,7-10,13-14,17,24,30-31,33,43-44H,4-6,11-12,15-16,18-23,25,40-41H2,1H3,(H,45,51)(H,47,50)/t30-,31-,33-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281027
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2Sc2ncc(Br)cc2CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
Show InChI InChI=1S/C36H45BrN8O3S/c1-45-31(18-24-20-40-28-11-4-3-10-27(24)28)34(47)42-19-23-9-2-5-14-32(23)49-35-25(17-26(37)22-43-35)21-41-29(13-8-16-39)33(46)44-30(36(45)48)12-6-7-15-38/h2-5,9-11,14,17,20,22,29-31,40-41H,6-8,12-13,15-16,18-19,21,38-39H2,1H3,(H,42,47)(H,44,46)/t29-,30-,31-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281044
PNG
((11S,14S,17S)-11-(3-Amino-propyl)-14-butyl-23,25-d...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O
Show InChI InChI=1S/C36H43Cl2N7O3S/c1-3-4-11-30-36(48)45(2)31(17-23-20-41-28-12-6-5-10-26(23)28)34(47)43-21-24-16-25(37)18-27(38)32(24)49-35-22(9-8-15-40-35)19-42-29(13-7-14-39)33(46)44-30/h5-6,8-10,12,15-16,18,20,29-31,41-42H,3-4,7,11,13-14,17,19,21,39H2,1-2H3,(H,43,47)(H,44,46)/t29-,30-,31-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair
Adhesin Ata autotransporter


(Acinetobacter baumannii (strain ATCC 17978 / CIP 5...)
BDBM281029
PNG
((7S,10S,13S)-13-((1H-Indol-3-yl)methyl)-10-(4-amin...)
Show SMILES CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2c(Sc3ncccc3CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)ccnc2-c1cccnc1
Show InChI InChI=1S/C40H48N10O3S/c1-50-34(21-28-24-46-31-12-3-2-11-29(28)31)38(52)48-25-30-35(15-20-44-36(30)26-9-7-18-43-22-26)54-39-27(10-8-19-45-39)23-47-32(14-6-17-42)37(51)49-33(40(50)53)13-4-5-16-41/h2-3,7-12,15,18-20,22,24,32-34,46-47H,4-6,13-14,16-17,21,23,25,41-42H2,1H3,(H,48,52)(H,49,51)/t32-,33-,34-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The in vitro antimicrobial activity of the compounds was alternatively determined according to the following procedure:The assay used a 10-points Iso...


US Patent US10030047 (2018)

More data for this
Ligand-Target Pair