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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 405.9
BDBM58176
Wt: 389.8
BDBM66405
Wt: 337.2
BDBM67822
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Wt: 361.7
BDBM82761
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Wt: 427.4
BDBM83213
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Wt: 353.5
BDBM88865
Wt: 348.4
BDBM94655
Wt: 431.4
BDBM94656
Wt: 430.8
BDBM94657
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Wt: 370.2
BDBM94658
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 32 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67822
PNG
(1-[2-(2,4-dichlorophenoxy)ethyl]-3-methyl-1,3-dihy...)
Show SMILES Cn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C16H14Cl2N2O2/c1-19-13-4-2-3-5-14(13)20(16(19)21)8-9-22-15-7-6-11(17)10-12(15)18/h2-7,10H,8-9H2,1H3
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n/an/a 610n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67822
PNG
(1-[2-(2,4-dichlorophenoxy)ethyl]-3-methyl-1,3-dihy...)
Show SMILES Cn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C16H14Cl2N2O2/c1-19-13-4-2-3-5-14(13)20(16(19)21)8-9-22-15-7-6-11(17)10-12(15)18/h2-7,10H,8-9H2,1H3
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n/an/a 610n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T43RPN
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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n/an/a 2.29E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2959G44
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM83213
PNG
(3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl...)
Show SMILES COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform 1


(Homo sapiens)
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V986KM
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67822
PNG
(1-[2-(2,4-dichlorophenoxy)ethyl]-3-methyl-1,3-dihy...)
Show SMILES Cn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C16H14Cl2N2O2/c1-19-13-4-2-3-5-14(13)20(16(19)21)8-9-22-15-7-6-11(17)10-12(15)18/h2-7,10H,8-9H2,1H3
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n/an/a 4.75E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM94657
PNG
(5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-...)
Show SMILES COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
Show InChI InChI=1S/C19H19ClN6O4/c1-29-13-5-3-4-12(9-13)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-8-11(20)6-7-15(14)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM66405
PNG
(MLS000572983 | N-(3-chloranyl-4-methyl-phenyl)-3-n...)
Show SMILES Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c(c2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM83213
PNG
(3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl...)
Show SMILES COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
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n/an/a 5.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens)
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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n/an/a 7.30E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2DV1HGT
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM83213
PNG
(3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl...)
Show SMILES COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM94657
PNG
(5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-...)
Show SMILES COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
Show InChI InChI=1S/C19H19ClN6O4/c1-29-13-5-3-4-12(9-13)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-8-11(20)6-7-15(14)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28)
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n/an/a 8.80E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM94655
PNG
(2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxidanylidene-...)
Show SMILES CC1CN(CC(C)O1)C(=O)CSc1nc2ccc(C)cn2c(=O)n1
Show InChI InChI=1S/C16H20N4O3S/c1-10-4-5-13-17-15(18-16(22)20(13)6-10)24-9-14(21)19-7-11(2)23-12(3)8-19/h4-6,11-12H,7-9H2,1-3H3
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n/an/a 1.07E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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n/an/a 1.09E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88865
PNG
(4-bromanyl-N'-[(E)-(3-chloranyl-6-oxidanylidene-cy...)
Show SMILES Oc1ccc(Cl)cc1C=NNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrClN2O2/c15-11-3-1-9(2-4-11)14(20)18-17-8-10-7-12(16)5-6-13(10)19/h1-8,19H,(H,18,20)
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n/an/a 1.27E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford Burnham Medical Research Institute (SBMRI, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM94658
PNG
((E)-1-[1-[(2,4-dichlorophenyl)methyl]-3-indolyl]-N...)
Show SMILES Clc1ccc(Cn2cc(\C=N\n3cnnc3)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C18H13Cl2N5/c19-15-6-5-13(17(20)7-15)9-24-10-14(8-23-25-11-21-22-12-25)16-3-1-2-4-18(16)24/h1-8,10-12H,9H2/b23-8+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 5 isoform a


(Homo sapiens)
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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n/an/a 1.57E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KH0KWR
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM67822
PNG
(1-[2-(2,4-dichlorophenoxy)ethyl]-3-methyl-1,3-dihy...)
Show SMILES Cn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C16H14Cl2N2O2/c1-19-13-4-2-3-5-14(13)20(16(19)21)8-9-22-15-7-6-11(17)10-12(15)18/h2-7,10H,8-9H2,1H3
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n/an/a 1.84E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM67822
PNG
(1-[2-(2,4-dichlorophenoxy)ethyl]-3-methyl-1,3-dihy...)
Show SMILES Cn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C16H14Cl2N2O2/c1-19-13-4-2-3-5-14(13)20(16(19)21)8-9-22-15-7-6-11(17)10-12(15)18/h2-7,10H,8-9H2,1H3
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n/an/a 1.84E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM94655
PNG
(2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxidanylidene-...)
Show SMILES CC1CN(CC(C)O1)C(=O)CSc1nc2ccc(C)cn2c(=O)n1
Show InChI InChI=1S/C16H20N4O3S/c1-10-4-5-13-17-15(18-16(22)20(13)6-10)24-9-14(21)19-7-11(2)23-12(3)8-19/h4-6,11-12H,7-9H2,1-3H3
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n/an/a 2.09E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM88865
PNG
(4-bromanyl-N'-[(E)-(3-chloranyl-6-oxidanylidene-cy...)
Show SMILES Oc1ccc(Cl)cc1C=NNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrClN2O2/c15-11-3-1-9(2-4-11)14(20)18-17-8-10-7-12(16)5-6-13(10)19/h1-8,19H,(H,18,20)
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n/an/a 2.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM94656
PNG
(2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-keto-pyr...)
Show SMILES O=C(Cn1nc(ccc1=O)-c1ccc2OCCOc2c1)Nc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C21H17N7O4/c29-20(23-15-2-4-16(5-3-15)28-13-22-25-26-28)12-27-21(30)8-6-17(24-27)14-1-7-18-19(11-14)32-10-9-31-18/h1-8,11,13H,9-10,12H2,(H,23,29)
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n/an/a 3.85E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88865
PNG
(4-bromanyl-N'-[(E)-(3-chloranyl-6-oxidanylidene-cy...)
Show SMILES Oc1ccc(Cl)cc1C=NNC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrClN2O2/c15-11-3-1-9(2-4-11)14(20)18-17-8-10-7-12(16)5-6-13(10)19/h1-8,19H,(H,18,20)
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n/an/a 6.32E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford Burnham Medical Research Institute (SBMRI, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM82761
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)c2ccc3OCCOc3c2)ccc1Cl
Show InChI InChI=1S/C16H12ClN3O5/c17-12-3-1-10(7-13(12)20(22)23)9-18-19-16(21)11-2-4-14-15(8-11)25-6-5-24-14/h1-4,7-9H,5-6H2,(H,19,21)/b18-9+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2FQ9V6B
More data for this
Ligand-Target Pair
arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2


(Homo sapiens)
BDBM58176
PNG
(MLS000911526 | N-[3-[2-(4-chloroanilino)-1,3-thiaz...)
Show SMILES Clc1ccc(Nc2nc(cs2)-c2cccc(NC(=O)c3ccccc3)c2)cc1
Show InChI InChI=1S/C22H16ClN3OS/c23-17-9-11-18(12-10-17)25-22-26-20(14-28-22)16-7-4-8-19(13-16)24-21(27)15-5-2-1-3-6-15/h1-14H,(H,24,27)(H,25,26)
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n/an/a>1.65E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q20K275C
More data for this
Ligand-Target Pair
mRNA interferase toxin, antitoxin is MazE


(Escherichia coli str. K-12 substr. MG1655)
BDBM83213
PNG
(3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl...)
Show SMILES COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
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n/an/an/an/a 1.67E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2TB15DB
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM58176
PNG
(MLS000911526 | N-[3-[2-(4-chloroanilino)-1,3-thiaz...)
Show SMILES Clc1ccc(Nc2nc(cs2)-c2cccc(NC(=O)c3ccccc3)c2)cc1
Show InChI InChI=1S/C22H16ClN3OS/c23-17-9-11-18(12-10-17)25-22-26-20(14-28-22)16-7-4-8-19(13-16)24-21(27)15-5-2-1-3-6-15/h1-14H,(H,24,27)(H,25,26)
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
mRNA interferase toxin, antitoxin is MazE


(Escherichia coli str. K-12 substr. MG1655)
BDBM83213
PNG
(3-(4-fluorophenyl)-7,8-dimethoxy-5-(3-methylbenzyl...)
Show SMILES COc1cc2n(Cc3cccc(C)c3)cc3c(nnc3c2cc1OC)-c1ccc(F)cc1
Show InChI InChI=1S/C26H22FN3O2/c1-16-5-4-6-17(11-16)14-30-15-21-25(18-7-9-19(27)10-8-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
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n/an/an/an/a 2.41E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2Z31X54
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens)
BDBM66405
PNG
(MLS000572983 | N-(3-chloranyl-4-methyl-phenyl)-3-n...)
Show SMILES Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c(c2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)
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n/an/an/an/a 2.20E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
mRNA interferase toxin, antitoxin is MazE


(Escherichia coli str. K-12 substr. MG1655)
BDBM66405
PNG
(MLS000572983 | N-(3-chloranyl-4-methyl-phenyl)-3-n...)
Show SMILES Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c(c2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)
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n/an/an/an/a>9.90E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2TB15DB
More data for this
Ligand-Target Pair
mRNA interferase toxin, antitoxin is MazE


(Escherichia coli str. K-12 substr. MG1655)
BDBM66405
PNG
(MLS000572983 | N-(3-chloranyl-4-methyl-phenyl)-3-n...)
Show SMILES Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c(c2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)
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n/an/an/an/a>9.90E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2Z31X54
More data for this
Ligand-Target Pair