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Compile Data Set for Download or QSAR

Found 387 hits of Enz. Inhib. data with enzyme = 'dTDP-4-dehydrorhamnose 3,5-epimerase RmlC' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
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
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51532
PNG
((8-chloranyl-4-oxidanylidene-2,3-dihydro-1H-cyclop...)
Show SMILES CC(=O)Oc1cc2oc(=O)c3CCCc3c2cc1Cl
Show InChI InChI=1S/C14H11ClO4/c1-7(16)18-13-6-12-10(5-11(13)15)8-3-2-4-9(8)14(17)19-12/h5-6H,2-4H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM30985
PNG
(MLS000107096 | SMR000111468 | [3-(1-methylbenzimid...)
Show SMILES CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
Show InChI InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51574
PNG
((5-acetyloxy-4-ethyl-2-oxidanylidene-chromen-7-yl)...)
Show SMILES CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
Show InChI InChI=1S/C15H14O6/c1-4-10-5-14(18)21-13-7-11(19-8(2)16)6-12(15(10)13)20-9(3)17/h5-7H,4H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51586
PNG
((3-acetamido-2-oxidanylidene-chromen-7-yl) ethanoa...)
Show SMILES CC(=O)Nc1cc2ccc(OC(C)=O)cc2oc1=O
Show InChI InChI=1S/C13H11NO5/c1-7(15)14-11-5-9-3-4-10(18-8(2)16)6-12(9)19-13(11)17/h3-6H,1-2H3,(H,14,15)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM45527
PNG
((4-methyl-2-oxidanylidene-chromen-7-yl) 3-[1,3-bis...)
Show SMILES Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
Show InChI InChI=1S/C21H15NO6/c1-12-10-19(24)28-17-11-13(6-7-14(12)17)27-18(23)8-9-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-7,10-11H,8-9H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM30911
PNG
(7-(2-furoyloxy)-2-keto-chromene-3-carboxylic acid ...)
Show SMILES CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
Show InChI InChI=1S/C17H12O7/c1-2-21-15(18)12-8-10-5-6-11(9-14(10)24-16(12)19)23-17(20)13-4-3-7-22-13/h3-9H,2H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51607
PNG
((3E)-6-hexyl-3-[5-(2-methoxyphenyl)-3H-1,3,4-oxadi...)
Show SMILES CCCCCCC1=Cc2c\c(=C3\NN=C(O3)c3ccccc3OC)c(=O)oc2=CC1=O
Show InChI InChI=1S/C24H24N2O5/c1-3-4-5-6-9-15-12-16-13-18(24(28)30-21(16)14-19(15)27)23-26-25-22(31-23)17-10-7-8-11-20(17)29-2/h7-8,10-14,26H,3-6,9H2,1-2H3/b23-18+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM33456
PNG
((4-methyl-2-oxidanylidene-chromen-7-yl) ethanoate ...)
Show SMILES CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51734
PNG
((2-oxidanylidenechromen-7-yl) ethanoate | (2-oxoch...)
Show SMILES CC(=O)Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C11H8O4/c1-7(12)14-9-4-2-8-3-5-11(13)15-10(8)6-9/h2-6H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51577
PNG
(6-chloranyl-8-(diethylaminomethyl)-3-ethyl-4-methy...)
Show SMILES CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(CC)c(=O)oc12
Show InChI InChI=1S/C17H22ClNO3/c1-5-11-10(4)12-8-14(18)15(20)13(9-19(6-2)7-3)16(12)22-17(11)21/h8,20H,5-7,9H2,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51581
PNG
(4-butyl-6-chloranyl-7-oxidanyl-8-(pyrrolidin-1-ylm...)
Show SMILES CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
Show InChI InChI=1S/C18H22ClNO3/c1-2-3-6-12-9-16(21)23-18-13(12)10-15(19)17(22)14(18)11-20-7-4-5-8-20/h9-10,22H,2-8,11H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51465
PNG
(Isoxazole-5-carboxylic acid methyl-(5-pyridin-2-yl...)
Show SMILES CN(C(=O)c1ccno1)c1nnc(s1)-c1ccccn1
Show InChI InChI=1S/C12H9N5O2S/c1-17(11(18)9-5-7-14-19-9)12-16-15-10(20-12)8-4-2-3-6-13-8/h2-7H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51669
PNG
(4-Dimethylaminomethyl-3-hydroxy-8,9,10,11-tetrahyd...)
Show SMILES CN(C)Cc1c(O)ccc2c3CCCCCc3c(=O)oc12
Show InChI InChI=1S/C17H21NO3/c1-18(2)10-14-15(19)9-8-12-11-6-4-3-5-7-13(11)17(20)21-16(12)14/h8-9,19H,3-7,10H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51575
PNG
(8-[(dimethylamino)methyl]-3-ethyl-4-methyl-7-oxida...)
Show SMILES CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O
Show InChI InChI=1S/C15H19NO3/c1-5-10-9(2)11-6-7-13(17)12(8-16(3)4)14(11)19-15(10)18/h6-7,17H,5,8H2,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51599
PNG
(3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...)
Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51543
PNG
((8-acetamido-4-methyl-2-oxidanylidene-chromen-7-yl...)
Show SMILES CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
Show InChI InChI=1S/C14H13NO5/c1-7-6-12(18)20-14-10(7)4-5-11(19-9(3)17)13(14)15-8(2)16/h4-6H,1-3H3,(H,15,16)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51502
PNG
(6-chloranyl-4-ethyl-8-[(4-methylpiperazin-1-yl)met...)
Show SMILES CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
Show InChI InChI=1S/C17H21ClN2O3/c1-3-11-8-15(21)23-17-12(11)9-14(18)16(22)13(17)10-20-6-4-19(2)5-7-20/h8-9,22H,3-7,10H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM30909
PNG
(3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydr...)
Show SMILES CN(C)Cc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12
Show InChI InChI=1S/C20H20ClNO3/c1-12-14-10-17(21)18(23)16(11-22(2)3)19(14)25-20(24)15(12)9-13-7-5-4-6-8-13/h4-8,10,23H,9,11H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM34586
PNG
(2',2',4-trimethylspiro[1,3-dihydrobenzo[f]quinolin...)
Show SMILES CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O
Show InChI InChI=1S/C19H19NO4/c1-18(2)23-16(21)19(17(22)24-18)10-14-13-7-5-4-6-12(13)8-9-15(14)20(3)11-19/h4-9H,10-11H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51657
PNG
(2-Chloro-4-dimethylaminomethyl-3-hydroxy-7,8,9,10-...)
Show SMILES CN(C)Cc1c(O)c(Cl)cc2c3CCCCc3c(=O)oc12
Show InChI InChI=1S/C16H18ClNO3/c1-18(2)8-12-14(19)13(17)7-11-9-5-3-4-6-10(9)16(20)21-15(11)12/h7,19H,3-6,8H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51583
PNG
(2-furancarboxylic acid [3-(2-methoxy-2-oxoethyl)-4...)
Show SMILES COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccco3)cc2oc1=O
Show InChI InChI=1S/C18H14O7/c1-10-12-6-5-11(24-18(21)14-4-3-7-23-14)8-15(12)25-17(20)13(10)9-16(19)22-2/h3-8H,9H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51572
PNG
(6-chloranyl-8-[(dimethylamino)methyl]-3-ethyl-4-me...)
Show SMILES CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
Show InChI InChI=1S/C15H18ClNO3/c1-5-9-8(2)10-6-12(16)13(18)11(7-17(3)4)14(10)20-15(9)19/h6,18H,5,7H2,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51535
PNG
(2-[[2-(ethylcarbamoylamino)-2-keto-ethyl]thio]benz...)
Show SMILES CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
Show InChI InChI=1S/C17H22N4O6S/c1-3-18-16(25)20-13(22)9-27-15(24)11-7-5-6-8-12(11)28-10-14(23)21-17(26)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,18,20,22,25)(H2,19,21,23,26)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM33024
PNG
(MLS000697664 | Punicalin | SMR000445568 | cid_5388...)
Show SMILES OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c56)-c3c(O)c(O)c(O)cc3C(=O)OC2C(O)C1O
Show InChI InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51582
PNG
(4-butyl-8-[(dimethylamino)methyl]-7-hydroxy-1-benz...)
Show SMILES CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12
Show InChI InChI=1S/C16H21NO3/c1-4-5-6-11-9-15(19)20-16-12(11)7-8-14(18)13(16)10-17(2)3/h7-9,18H,4-6,10H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51569
PNG
(2-(2-keto-3-phenyl-chromen-7-yl)oxy-N,N-dimethyl-a...)
Show SMILES CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
Show InChI InChI=1S/C19H17NO4/c1-20(2)18(21)12-23-15-9-8-14-10-16(13-6-4-3-5-7-13)19(22)24-17(14)11-15/h3-11H,12H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM39870
PNG
(6-chloranyl-4-methyl-8-[(4-methylpiperidin-1-yl)me...)
Show SMILES CC1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1
Show InChI InChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51495
PNG
(6-chloranyl-4-methyl-7-oxidanyl-8-(piperidin-1-ylm...)
Show SMILES Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12
Show InChI InChI=1S/C16H18ClNO3/c1-10-7-14(19)21-16-11(10)8-13(17)15(20)12(16)9-18-5-3-2-4-6-18/h7-8,20H,2-6,9H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51503
PNG
(2-[8-(diethylaminomethyl)-7-hydroxy-2-keto-4-methy...)
Show SMILES CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12
Show InChI InChI=1S/C18H23NO5/c1-5-19(6-2)10-14-15(20)8-7-12-11(3)13(9-16(21)23-4)18(22)24-17(12)14/h7-8,20H,5-6,9-10H2,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51674
PNG
(4-Butyl-6-chloro-8-diethylaminomethyl-7-hydroxy-ch...)
Show SMILES CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12
Show InChI InChI=1S/C18H24ClNO3/c1-4-7-8-12-9-16(21)23-18-13(12)10-15(19)17(22)14(18)11-20(5-2)6-3/h9-10,22H,4-8,11H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51648
PNG
(6-chloranyl-8-(diethylaminomethyl)-3,4-dimethyl-7-...)
Show SMILES CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12
Show InChI InChI=1S/C16H20ClNO3/c1-5-18(6-2)8-12-14(19)13(17)7-11-9(3)10(4)16(20)21-15(11)12/h7,19H,5-6,8H2,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM41669
PNG
(4-[3-(4-chlorophenyl)-2-pyrazolin-1-yl]-N-[3-(dime...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H25ClN4O2S/c1-24(2)14-3-13-22-28(26,27)19-10-8-18(9-11-19)25-15-12-20(23-25)16-4-6-17(21)7-5-16/h4-11,22H,3,12-15H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51738
PNG
(3-[[2-(4-methoxyphenyl)-6-methyl-1-benzopyran-4-yl...)
Show SMILES COc1ccc(cc1)-c1c\c(=N/CCC(O)=O)c2cc(C)ccc2o1
Show InChI InChI=1S/C20H19NO4/c1-13-3-8-18-16(11-13)17(21-10-9-20(22)23)12-19(25-18)14-4-6-15(24-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b21-17+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51673
PNG
(2-[7-hydroxy-2-keto-4-methyl-8-[(3-methylpiperidin...)
Show SMILES COC(=O)Cc1c(C)c2ccc(O)c(CN3CCCC(C)C3)c2oc1=O
Show InChI InChI=1S/C20H25NO5/c1-12-5-4-8-21(10-12)11-16-17(22)7-6-14-13(2)15(9-18(23)25-3)20(24)26-19(14)16/h6-7,12,22H,4-5,8-11H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51612
PNG
(4-(3-Cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyri...)
Show SMILES CC(C)OC(=O)CC(=O)CSc1nc2CCCCCc2cc1C#N
Show InChI InChI=1S/C18H22N2O3S/c1-12(2)23-17(22)9-15(21)11-24-18-14(10-19)8-13-6-4-3-5-7-16(13)20-18/h8,12H,3-7,9,11H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM48164
PNG
(2-(4-aminophenyl)-1,3-benzoxazol-6-amine | MLS0001...)
Show SMILES Nc1ccc(cc1)-c1nc2ccc(N)cc2o1
Show InChI InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51675
PNG
(4-(3-Cyano-5,6,7,8,9,10-hexahydro-cycloocta[b]pyri...)
Show SMILES CC(C)OC(=O)CC(=O)CSc1nc2CCCCCCc2cc1C#N
Show InChI InChI=1S/C19H24N2O3S/c1-13(2)24-18(23)10-16(22)12-25-19-15(11-20)9-14-7-5-3-4-6-8-17(14)21-19/h9,13H,3-8,10,12H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51762
PNG
(IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...)
Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12
Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51526
PNG
(6-[(dimethylamino)methyl]-4-ethyl-7-hydroxy-8-meth...)
Show SMILES CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12
Show InChI InChI=1S/C15H19NO3/c1-5-10-7-13(17)19-15-9(2)14(18)11(6-12(10)15)8-16(3)4/h6-7,18H,5,8H2,1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51498
PNG
(6-chloranyl-8-[(4-methylpiperazin-1-yl)methyl]-7-o...)
Show SMILES CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
Show InChI InChI=1S/C18H23ClN2O3/c1-3-4-12-9-16(22)24-18-13(12)10-15(19)17(23)14(18)11-21-7-5-20(2)6-8-21/h9-10,23H,3-8,11H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51488
PNG
(3-hydroxy-4-(4-morpholinylmethyl)-7,8,9,10-tetrahy...)
Show SMILES Oc1ccc2c3CCCCc3c(=O)oc2c1CN1CCOCC1
Show InChI InChI=1S/C18H21NO4/c20-16-6-5-13-12-3-1-2-4-14(12)18(21)23-17(13)15(16)11-19-7-9-22-10-8-19/h5-6,20H,1-4,7-11H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51587
PNG
(MLS000120270 | SMR000097187 | [4-methyl-2-oxidanyl...)
Show SMILES CCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12
Show InChI InChI=1S/C16H17NO5/c1-4-12(18)17-15-11(21-13(19)5-2)7-6-10-9(3)8-14(20)22-16(10)15/h6-8H,4-5H2,1-3H3,(H,17,18)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51494
PNG
(7-hydroxy-4-propyl-8-(1-pyrrolidinylmethyl)-1-benz...)
Show SMILES CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
Show InChI InChI=1S/C17H21NO3/c1-2-5-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51642
PNG
(8-[(diisobutylamino)methyl]-7-hydroxy-4-methyl-2H-...)
Show SMILES CC(C)CN(CC(C)C)Cc1c(O)ccc2c(C)cc(=O)oc12
Show InChI InChI=1S/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-16-17(21)7-6-15-14(5)8-18(22)23-19(15)16/h6-8,12-13,21H,9-11H2,1-5H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM30716
PNG
(5-(1-amino-5-morpholino-6,7,8,9-tetrahydrothien[2,...)
Show SMILES COC(=O)c1ccc(o1)-c1sc2nc(N3CCOCC3)c3CCCCc3c2c1N
Show InChI InChI=1S/C21H23N3O4S/c1-26-21(25)15-7-6-14(28-15)18-17(22)16-12-4-2-3-5-13(12)19(23-20(16)29-18)24-8-10-27-11-9-24/h6-7H,2-5,8-11,22H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51760
PNG
(5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyn...)
Show SMILES COc1ccc(cc1)C#Cc1c(oc2ccc(cc12)-c1ccc2OCOc2c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C31H22O5/c1-32-24-10-3-20(4-11-24)5-14-26-27-17-22(23-9-16-29-30(18-23)35-19-34-29)8-15-28(27)36-31(26)21-6-12-25(33-2)13-7-21/h3-4,6-13,15-18H,19H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51601
PNG
(3-(4-methyl-7-oxidanyl-2-oxidanylidene-chromen-3-y...)
Show SMILES Cc1c(CCC(O)=O)c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C13H12O5/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51618
PNG
(3-Hydroxy-4-piperidin-1-ylmethyl-7,8,9,10-tetrahyd...)
Show SMILES Oc1ccc2c3CCCCc3c(=O)oc2c1CN1CCCCC1
Show InChI InChI=1S/C19H23NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h8-9,21H,1-7,10-12H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51595
PNG
((2-chloranyl-6-oxidanylidene-7,8,9,10-tetrahydrobe...)
Show SMILES Clc1cc2c3CCCCc3c(=O)oc2cc1OC(=O)c1ccco1
Show InChI InChI=1S/C18H13ClO5/c19-13-8-12-10-4-1-2-5-11(10)17(20)23-15(12)9-16(13)24-18(21)14-6-3-7-22-14/h3,6-9H,1-2,4-5H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM50830
PNG
(4-[[3-cyano-6-(3-pyridinyl)-2-pyridinyl]thio]-3-ox...)
Show SMILES CCOC(=O)CC(=O)CSc1nc(ccc1C#N)-c1cccnc1
Show InChI InChI=1S/C17H15N3O3S/c1-2-23-16(22)8-14(21)11-24-17-12(9-18)5-6-15(20-17)13-4-3-7-19-10-13/h3-7,10H,2,8,11H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
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