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Compile Data Set for Download or QSAR

Found 130 hits Enz. Inhib. hit(s) with all data for entry = 5825   
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
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96261
PNG
(MLS000778391 | N-(4-Methoxy-[1,2,5]thiadiazol-3-yl...)
Show SMILES COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C16H14N6O4S3/c1-26-15-13(20-28-21-15)22-29(24,25)12-4-2-11(3-5-12)18-16(27)19-14(23)10-6-8-17-9-7-10/h2-9H,1H3,(H,20,22)(H2,18,19,23,27)
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n/an/a 1.46E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96280
PNG
(MLS002246639 | N-(3-aminocarbonylthiophen-2-yl)-5-...)
Show SMILES NC(=O)c1ccsc1NC(=O)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C10H7N3O5S/c11-8(14)5-3-4-19-10(5)12-9(15)6-1-2-7(18-6)13(16)17/h1-4H,(H2,11,14)(H,12,15)
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n/an/a 1.83E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96241
PNG
(MLS000550526 | N-[(E)-(5-nitro-2-furanyl)methylide...)
Show SMILES COC(=O)N[N-][CH+]c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C7H7N3O5/c1-14-7(11)9-8-4-5-2-3-6(15-5)10(12)13/h2-4H,1H3,(H,9,11)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96269
PNG
(5-Nitro-furan-2-carboxylic acid pyridin-3-ylamide ...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C10H7N3O4/c14-10(12-7-2-1-5-11-6-7)8-3-4-9(17-8)13(15)16/h1-6H,(H,12,14)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96258
PNG
(MLS001005783 | N-[(E)-(5-nitro-2-furanyl)methylide...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)C2CC2)o1
Show InChI InChI=1S/C9H9N3O4/c13-9(6-1-2-6)11-10-5-7-3-4-8(16-7)12(14)15/h3-6H,1-2H2,(H,11,13)/b10-5+
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM80999
PNG
(2-(phenylmethyl)-1,2-thiazol-3-one | 2-(phenylmeth...)
Show SMILES O=c1ccsn1Cc1ccccc1
Show InChI InChI=1S/C10H9NOS/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9/h1-7H,8H2
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n/an/a 2.18E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM91517
PNG
(5-Nitro-furan-2-carboxylic acid (3-nitro-phenyl)-a...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H7N3O6/c15-11(9-4-5-10(20-9)14(18)19)12-7-2-1-3-8(6-7)13(16)17/h1-6H,(H,12,15)
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n/an/a 2.31E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96300
PNG
(1-ethyl-6-fluoro-4-keto-7-(4-methylpiperazino)-N-p...)
Show SMILES CCn1cc(C(=O)NCc2ccc3OCOc3c2)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1
Show InChI InChI=1S/C25H27FN4O4/c1-3-29-14-18(25(32)27-13-16-4-5-22-23(10-16)34-15-33-22)24(31)17-11-19(26)21(12-20(17)29)30-8-6-28(2)7-9-30/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3,(H,27,32)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96263
PNG
(MLS001077224 | N-(3-acetylphenyl)-5-nitro-2-furami...)
Show SMILES CC(=O)c1cccc(NC(=O)c2ccc(o2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O5/c1-8(16)9-3-2-4-10(7-9)14-13(17)11-5-6-12(20-11)15(18)19/h2-7H,1H3,(H,14,17)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96271
PNG
(1-ethyl-6-fluoranyl-7-[4-(furan-2-ylcarbonyl)piper...)
Show SMILES CCn1cc(C(=O)NCC=C)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C24H25FN4O4/c1-3-7-26-23(31)17-15-27(4-2)19-14-20(18(25)13-16(19)22(17)30)28-8-10-29(11-9-28)24(32)21-6-5-12-33-21/h3,5-6,12-15H,1,4,7-11H2,2H3,(H,26,31)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM60193
PNG
((2Z)-2-[[1-(4-methoxyphenyl)-2,6-dimethyl-4-pyridi...)
Show SMILES COc1ccc(cc1)-[n+]1c(C)cc(\C=C2/Sc3ccccc3N2C)cc1C
Show InChI InChI=1S/C23H23N2OS/c1-16-13-18(15-23-24(3)21-7-5-6-8-22(21)27-23)14-17(2)25(16)19-9-11-20(26-4)12-10-19/h5-15H,1-4H3/q+1
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n/an/a 3.01E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96257
PNG
((2E)-3-(5-nitro-2-furyl)acrylic acid | (E)-3-(5-ni...)
Show SMILES OC(=O)\C=C\c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+
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n/an/a 3.19E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM50401346
PNG
(CHEMBL316589 | cid_93149)
Show SMILES Cc1ccnc2c1ccc1cccnc21
Show InChI InChI=1S/C13H10N2/c1-9-6-8-15-13-11(9)5-4-10-3-2-7-14-12(10)13/h2-8H,1H3
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n/an/a 3.39E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96295
PNG
(2-(2-nitro-1-imidazolyl)acetic acid methyl ester |...)
Show SMILES COC(=O)Cn1ccnc1[N+]([O-])=O
Show InChI InChI=1S/C6H7N3O4/c1-13-5(10)4-8-3-2-7-6(8)9(11)12/h2-3H,4H2,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96260
PNG
((E)-1-(4-methyl-1-piperazinyl)-3-(5-nitro-2-furany...)
Show SMILES CN1CCN(CC1)C(=O)\C=C\c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C12H15N3O4/c1-13-6-8-14(9-7-13)11(16)4-2-10-3-5-12(19-10)15(17)18/h2-5H,6-9H2,1H3/b4-2+
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96259
PNG
(6-Methyl-nicotinic acid [1-(5-nitro-furan-2-yl)-me...)
Show SMILES Cc1ccc(cn1)C(=O)N\N=C/c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C12H10N4O4/c1-8-2-3-9(6-13-8)12(17)15-14-7-10-4-5-11(20-10)16(18)19/h2-7H,1H3,(H,15,17)/b14-7-
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM80819
PNG
(1-(3-methylphenyl)-3-(1-pyridin-2-ylethylideneamin...)
Show SMILES CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1 |w:2.2|
Show InChI InChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM72521
PNG
(MLS000722938 | N-(5-bromanylpyridin-2-yl)-5-nitro-...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1ccc(Br)cn1
Show InChI InChI=1S/C10H6BrN3O4/c11-6-1-3-8(12-5-6)13-10(15)7-2-4-9(18-7)14(16)17/h1-5H,(H,12,13,15)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96244
PNG
(5-nitro-N-(6-methylpyridin-2-yl)furan-2-carboxamid...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)[N+]([O-])=O)n1
Show InChI InChI=1S/C11H9N3O4/c1-7-3-2-4-9(12-7)13-11(15)8-5-6-10(18-8)14(16)17/h2-6H,1H3,(H,12,13,15)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM49852
PNG
(MLS000707953 | N-(5-chloranylpyridin-2-yl)-5-nitro...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C10H6ClN3O4/c11-6-1-3-8(12-5-6)13-10(15)7-2-4-9(18-7)14(16)17/h1-5H,(H,12,13,15)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM51840
PNG
((2Z)-3-ethyl-2-[(1-ethyl-6-methyl-2-quinolin-1-ium...)
Show SMILES CCN1\C(Sc2cc(C)c(C)cc12)=C\c1ccc2cc(C)ccc2[n+]1CC
Show InChI InChI=1S/C24H27N2S/c1-6-25-20(10-9-19-12-16(3)8-11-21(19)25)15-24-26(7-2)22-13-17(4)18(5)14-23(22)27-24/h8-15H,6-7H2,1-5H3/q+1
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM33687
PNG
(5-nitro-N-(4-methyl-2-pyridinyl)-2-furamide | MLS0...)
Show SMILES Cc1ccnc(NC(=O)c2ccc(o2)[N+]([O-])=O)c1
Show InChI InChI=1S/C11H9N3O4/c1-7-4-5-12-9(6-7)13-11(15)8-2-3-10(18-8)14(16)17/h2-6H,1H3,(H,12,13,15)
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96252
PNG
(MLS000391909 | N-[2-[(2E)-2-[(5-nitro-2-furanyl)me...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2)o1
Show InChI InChI=1S/C14H12N4O5/c19-12(9-15-14(20)10-4-2-1-3-5-10)17-16-8-11-6-7-13(23-11)18(21)22/h1-8H,9H2,(H,15,20)(H,17,19)/b16-8+
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BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM93674
PNG
((E)-(2-methylbenzimidazol-1-yl)-[(5-nitro-2-furyl)...)
Show SMILES Cc1nc2ccccc2n1\N=C\c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C13H10N4O3/c1-9-15-11-4-2-3-5-12(11)16(9)14-8-10-6-7-13(20-10)17(18)19/h2-8H,1H3/b14-8+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96294
PNG
(4-(4-morpholinyl)-7-nitro-3-oxido-2,1,3-benzoxadia...)
Show SMILES [O-][N+](=O)c1c[cH-]c(N2CCOCC2)c2[c+]1[n-]o[n+]2=O
Show InChI InChI=1S/C10H10N4O5/c15-13(16)7-1-2-8(12-3-5-18-6-4-12)10-9(7)11-19-14(10)17/h1-2H,3-6H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96297
PNG
(3-anilino-8-quinolinol;2,2,2-trifluoroacetic acid ...)
Show SMILES Oc1cccc2cc(Nc3ccccc3)cnc12
Show InChI InChI=1S/C15H12N2O/c18-14-8-4-5-11-9-13(10-16-15(11)14)17-12-6-2-1-3-7-12/h1-10,17-18H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96304
PNG
(4H-Imidazo[4,5-d]-v-triazin-4-one, 3,7-dihydro-7-....)
Show SMILES OCC1OC(C(O)C1O)n1cnc2c1nn[nH]c2=O
Show InChI InChI=1S/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-2-10-4-7(14)11-13-12-8(4)18/h2-3,5-6,9,15-17H,1H2,(H,11,12,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM64655
PNG
(1-(3,4-dichlorophenyl)-3-(pyridin-2-ylcarbonylamin...)
Show SMILES Clc1ccc(NC(=S)NNC(=O)c2ccccn2)cc1Cl
Show InChI InChI=1S/C13H10Cl2N4OS/c14-9-5-4-8(7-10(9)15)17-13(21)19-18-12(20)11-3-1-2-6-16-11/h1-7H,(H,18,20)(H2,17,19,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96268
PNG
((2S)-2-[(5-ethyl-8-keto-[1,3]dioxolo[4,5-g]quinoli...)
Show SMILES CCn1cc(C(=O)N[C@@H](C(C)C)C(O)=O)c(=O)c2cc3OCOc3cc12
Show InChI InChI=1S/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM51256
PNG
(4-(4-methyl-1-piperazinyl)-7-nitro-3-oxido-2,1,3-b...)
Show SMILES CN1CCN(CC1)c1[cH-]cc([N+]([O-])=O)[c+]2[n-]o[n+](=O)c12
Show InChI InChI=1S/C11H13N5O4/c1-13-4-6-14(7-5-13)9-3-2-8(15(17)18)10-11(9)16(19)20-12-10/h2-3H,4-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM45465
PNG
(1-Ethyl-6-fluoro-7-[4-(furan-2-carbonyl)-piperazin...)
Show SMILES CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C27H26FN5O4/c1-2-31-17-20(26(35)30-16-18-5-3-7-29-15-18)25(34)19-13-21(28)23(14-22(19)31)32-8-10-33(11-9-32)27(36)24-6-4-12-37-24/h3-7,12-15,17H,2,8-11,16H2,1H3,(H,30,35)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96303
PNG
(5-Pyrimidinecarboxylic acid, 5-fluorohexahydro-4-m...)
Show SMILES COC1NC(=O)NC(=O)C1(F)C(=O)OC
Show InChI InChI=1S/C7H9FN2O5/c1-14-4-7(8,5(12)15-2)3(11)9-6(13)10-4/h4H,1-2H3,(H2,9,10,11,13)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM50013111
PNG
(1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O |r,c:9|
Show InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM31712
PNG
(HEXACHLOROPHENE | Hexach-lorophene | MLS000028433 ...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96262
PNG
(ERYTHROMYCIN ETHYLSUCCINATE | MLS001074901 | SMR00...)
Show SMILES CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
Show InChI InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96270
PNG
(1-ethyl-6-fluoro-4-keto-7-(4-methylpiperazino)quin...)
Show SMILES CCOC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O
Show InChI InChI=1S/C19H24FN3O3/c1-4-22-12-14(19(25)26-5-2)18(24)13-10-15(20)17(11-16(13)22)23-8-6-21(3)7-9-23/h10-12H,4-9H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM50013111
PNG
(1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O |r,c:9|
Show InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM84260
PNG
(MLS000706228 | N-[3-chloranyl-4-(4-ethylpiperazin-...)
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(o2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C17H19ClN4O4/c1-2-20-7-9-21(10-8-20)14-4-3-12(11-13(14)18)19-17(23)15-5-6-16(26-15)22(24)25/h3-6,11H,2,7-10H2,1H3,(H,19,23)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96284
PNG
(6-(5-nitro-2-furanyl)-2H-1,2,4-triazine-3,5-dione ...)
Show SMILES [O-][N+](=O)c1ccc(o1)-c1n[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C7H4N4O5/c12-6-5(9-10-7(13)8-6)3-1-2-4(16-3)11(14)15/h1-2H,(H2,8,10,12,13)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM93629
PNG
(Isonicotinic acid [1-(5-nitro-furan-2-yl)-meth-(E)...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccncc2)o1
Show InChI InChI=1S/C11H8N4O4/c16-11(8-3-5-12-6-4-8)14-13-7-9-1-2-10(19-9)15(17)18/h1-7H,(H,14,16)/b13-7+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM65582
PNG
(5-Nitro-furan-2-carboxylic acid (4-methoxy-phenyl)...)
Show SMILES COc1ccc(NC(=O)c2ccc(o2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H10N2O5/c1-18-9-4-2-8(3-5-9)13-12(15)10-6-7-11(19-10)14(16)17/h2-7H,1H3,(H,13,15)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96279
PNG
(2,3,4,5-tetrachlorophenol | 2,3,4,5-tetrakis(chlor...)
Show SMILES Oc1cc(Cl)c(Cl)c(Cl)c1Cl
Show InChI InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96242
PNG
(MLS000551327 | N'-[(4-ketocyclohexa-2,5-dien-1-yli...)
Show SMILES Cc1cc(=O)[nH]c(N=NC(=NNc2ccc(O)cc2)c2ccccc2)n1 |w:8.8,10.10|
Show InChI InChI=1S/C18H16N6O2/c1-12-11-16(26)20-18(19-12)24-23-17(13-5-3-2-4-6-13)22-21-14-7-9-15(25)10-8-14/h2-11,21,25H,1H3,(H,19,20,26)/b22-17+,24-23+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM90673
PNG
(4-Amino-N-(6-chloro-pyridazin-3-yl)-benzenesulfona...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1
Show InChI InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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n/an/a 6.61E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM80057
PNG
(MLS002607898 | N-[4-(5-nitrofuran-2-yl)sulfanylphe...)
Show SMILES CC(=O)Nc1ccc(Sc2ccc(o2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H10N2O4S/c1-8(15)13-9-2-4-10(5-3-9)19-12-7-6-11(18-12)14(16)17/h2-7H,1H3,(H,13,15)
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n/an/a 6.69E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96266
PNG
(MLS001204199 | N-[(4-Chloro-phenyl)-(8-hydroxy-qui...)
Show SMILES CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C18H15ClN2O2/c1-11(22)21-16(13-4-7-14(19)8-5-13)15-9-6-12-3-2-10-20-17(12)18(15)23/h2-10,16,23H,1H3,(H,21,22)
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n/an/a 6.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM50013111
PNG
(1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O |r,c:9|
Show InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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n/an/a 7.25E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)		BDBM96292
PNG
(1-[[4-(3-aminophenyl)pyridin-2-yl]methylideneamino...)
Show SMILES NC(=S)NN=Cc1cc(ccn1)-c1cccc(N)c1 |w:4.3|
Show InChI InChI=1S/C13H13N5S/c14-11-3-1-2-9(6-11)10-4-5-16-12(7-10)8-17-18-13(15)19/h1-8H,14H2,(H3,15,18,19)
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n/an/a 7.25E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
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