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BDBM92887 Triazaspirobenzyl, 5

SMILES: COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1

InChI Key: InChIKey=TWOVSEVREOPZGM-UHFFFAOYSA-N

Data: 9 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 92887   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a 900n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a 650n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM92887
PNG
(Triazaspirobenzyl, 5)
Show SMILES COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc2ccc(Cl)cc2Cl)C3=O)c2ccccc2)c(OC)c1
Show InChI InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Weill Cornell Medical College



Assay Description
Enzymatic assay using Lpd.


Biochemistry 49: 1616-27 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)