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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 311.3
BDBM48131
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Wt: 307.3
BDBM55790
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Wt: 337.2
BDBM67822
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Wt: 319.3
BDBM75956
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Wt: 336.3
BDBM95206
Wt: 291.3
BDBM95207
Wt: 272.6
BDBM95221
Wt: 338.3
BDBM95226
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Wt: 311.3
BDBM95231
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Wt: 304.3
BDBM95232
Wt: 328.4
BDBM95236
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Wt: 332.4
BDBM94689
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Wt: 326.3
BDBM94700
Wt: 332.4
BDBM94705
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Wt: 318.3
BDBM94669
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Displayed 1 to 15 (of 91 total )  |  Next  |  Last  >>

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

Found 24 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
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
nuclear receptor corepressor 2 isoform 2


(Homo sapiens)
BDBM75956
PNG
(3-Methyl-benzofuran-2-carboxylic acid (4-tetrazol-...)
Show SMILES Cc1c(oc2ccccc12)C(=O)Nc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C17H13N5O2/c1-11-14-4-2-3-5-15(14)24-16(11)17(23)19-12-6-8-13(9-7-12)22-10-18-20-21-22/h2-10H,1H3,(H,19,23)
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n/an/a 7.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q26T0K34
More data for this
Ligand-Target Pair
photoreceptor-specific nuclear receptor


(Homo sapiens)
BDBM75956
PNG
(3-Methyl-benzofuran-2-carboxylic acid (4-tetrazol-...)
Show SMILES Cc1c(oc2ccccc12)C(=O)Nc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C17H13N5O2/c1-11-14-4-2-3-5-15(14)24-16(11)17(23)19-12-6-8-13(9-7-12)22-10-18-20-21-22/h2-10H,1H3,(H,19,23)
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n/an/a 8.46E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BK19S0
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

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM94689
PNG
(2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-...)
Show SMILES Cc1ccc2nc(SCC(=O)N3CCCCCC3)nc(=O)n2c1
Show InChI InChI=1S/C16H20N4O2S/c1-12-6-7-13-17-15(18-16(22)20(13)10-12)23-11-14(21)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3
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n/an/a 2.31E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM94700
PNG
(1,3-bis(o-anisylideneamino)urea | 1,3-bis[(2-metho...)
Show SMILES COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC
Show InChI InChI=1S/C17H18N4O3/c1-23-15-9-5-3-7-13(15)11-18-20-17(22)21-19-12-14-8-4-6-10-16(14)24-2/h3-12H,1-2H3,(H2,20,21,22)
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n/an/a 2.56E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM94705
PNG
(2-[[2-keto-2-(4-methylpiperidino)ethyl]thio]-7-met...)
Show SMILES CC1CCN(CC1)C(=O)CSc1nc2ccc(C)cn2c(=O)n1
Show InChI InChI=1S/C16H20N4O2S/c1-11-5-7-19(8-6-11)14(21)10-23-15-17-13-4-3-12(2)9-20(13)16(22)18-15/h3-4,9,11H,5-8,10H2,1-2H3
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n/an/a 2.62E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95236
PNG
(1-methyl-3-indolecarboxylic acid [2-(3,5-dimethyl-...)
Show SMILES CC1CC(C)CN(C1)C(=O)COC(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C19H24N2O3/c1-13-8-14(2)10-21(9-13)18(22)12-24-19(23)16-11-20(3)17-7-5-4-6-15(16)17/h4-7,11,13-14H,8-10,12H2,1-3H3
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n/an/a 2.84E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM55790
PNG
((E)-3-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pr...)
Show SMILES O=C(Nc1nc(cs1)-c1ccncc1)\C=C\c1ccccc1
Show InChI InChI=1S/C17H13N3OS/c21-16(7-6-13-4-2-1-3-5-13)20-17-19-15(12-22-17)14-8-10-18-11-9-14/h1-12H,(H,19,20,21)/b7-6+
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n/an/a 2.88E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM94669
PNG
(2-[(2-keto-2-piperidino-ethyl)thio]-7-methyl-pyrid...)
Show SMILES Cc1ccc2nc(SCC(=O)N3CCCCC3)nc(=O)n2c1
Show InChI InChI=1S/C15H18N4O2S/c1-11-5-6-12-16-14(17-15(21)19(12)9-11)22-10-13(20)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3
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n/an/a 3.20E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM48131
PNG
(1H-indazole-3-carboxylic acid [2-keto-2-(1,2,5-tri...)
Show SMILES Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1C
Show InChI InChI=1S/C17H17N3O3/c1-10-8-13(11(2)20(10)3)15(21)9-23-17(22)16-12-6-4-5-7-14(12)18-19-16/h4-8H,9H2,1-3H3,(H,18,19)
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n/an/a 3.24E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95232
PNG
(2-[(2-keto-2-pyrrolidino-ethyl)thio]-7-methyl-pyri...)
Show SMILES Cc1ccc2nc(SCC(=O)N3CCCC3)nc(=O)n2c1
Show InChI InChI=1S/C14H16N4O2S/c1-10-4-5-11-15-13(16-14(20)18(11)8-10)21-9-12(19)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3
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n/an/a 4.52E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
neutrophil cytosolic factor 1


(Homo sapiens)
BDBM55790
PNG
((E)-3-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pr...)
Show SMILES O=C(Nc1nc(cs1)-c1ccncc1)\C=C\c1ccccc1
Show InChI InChI=1S/C17H13N3OS/c21-16(7-6-13-4-2-1-3-5-13)20-17-19-15(12-22-17)14-8-10-18-11-9-14/h1-12H,(H,19,20,21)/b7-6+
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n/an/a 5.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95221
PNG
((5Z)-3-(4-chlorophenyl)-2,1-benzoxazole-5-carboxal...)
Show SMILES Clc1ccc(cc1)-c1onc2ccc(CN=O)cc12
Show InChI InChI=1S/C14H9ClN2O2/c15-11-4-2-10(3-5-11)14-12-7-9(8-16-18)1-6-13(12)17-19-14/h1-7H,8H2
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n/an/a 5.07E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95206
PNG
(4-[[(E)-3-(4-allyloxyphenyl)acryloyl]amino]-N-meth...)
Show SMILES CNC(=O)c1ccc(NC(=O)\C=C\c2ccc(OCC=C)cc2)cc1
Show InChI InChI=1S/C20H20N2O3/c1-3-14-25-18-11-4-15(5-12-18)6-13-19(23)22-17-9-7-16(8-10-17)20(24)21-2/h3-13H,1,14H2,2H3,(H,21,24)(H,22,23)/b13-6+
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n/an/a 5.22E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N82
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95231
PNG
(7-methyl-2-(phenacylthio)-4-pyrido[1,2-a][1,3,5]tr...)
Show SMILES Cc1ccc2nc(SCC(=O)c3ccccc3)nc(=O)n2c1
Show InChI InChI=1S/C16H13N3O2S/c1-11-7-8-14-17-15(18-16(21)19(14)9-11)22-10-13(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
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n/an/a 5.25E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95226
PNG
(2-(2-keto-3,4,7-trimethyl-chromen-5-yl)oxy-N-(3-py...)
Show SMILES Cc1cc(OCC(=O)Nc2cccnc2)c2c(C)c(C)c(=O)oc2c1
Show InChI InChI=1S/C19H18N2O4/c1-11-7-15(18-12(2)13(3)19(23)25-16(18)8-11)24-10-17(22)21-14-5-4-6-20-9-14/h4-9H,10H2,1-3H3,(H,21,22)
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n/an/a 6.49E+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
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM75956
PNG
(3-Methyl-benzofuran-2-carboxylic acid (4-tetrazol-...)
Show SMILES Cc1c(oc2ccccc12)C(=O)Nc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C17H13N5O2/c1-11-14-4-2-3-5-15(14)24-16(11)17(23)19-12-6-8-13(9-7-12)22-10-18-20-21-22/h2-10H,1H3,(H,19,23)
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n/an/a 7.85E+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/Q2Q52N82
More data for this
Ligand-Target Pair
ADP-ribosylation factor GTPase-activating protein 1


(Rattus norvegicus)
BDBM95207
PNG
((6E)-6-[4-amino-6-[(E)-2-(3-pyridinyl)ethenyl]-1H-...)
Show SMILES Nc1nc(C=Cc2cccnc2)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C16H13N5O/c17-16-20-14(8-7-11-4-3-9-18-10-11)19-15(21-16)12-5-1-2-6-13(12)22/h1-10,22H,(H2,17,19,20,21)
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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/Q2Q52N82
More data for this
Ligand-Target Pair
tumor necrosis factor receptor superfamily member 10B isoform 1 precursor [Homo sapiens]


(Homo sapiens)
BDBM94700
PNG
(1,3-bis(o-anisylideneamino)urea | 1,3-bis[(2-metho...)
Show SMILES COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC
Show InChI InChI=1S/C17H18N4O3/c1-23-15-9-5-3-7-13(15)11-18-20-17(22)21-19-12-14-8-4-6-10-16(14)24-2/h3-12H,1-2H3,(H2,20,21,22)
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n/an/an/an/a 9.40E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2P55M4P
More data for this
Ligand-Target Pair
matrix metalloproteinase 1


(Homo sapiens)
BDBM48131
PNG
(1H-indazole-3-carboxylic acid [2-keto-2-(1,2,5-tri...)
Show SMILES Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1C
Show InChI InChI=1S/C17H17N3O3/c1-10-8-13(11(2)20(10)3)15(21)9-23-17(22)16-12-6-4-5-7-14(12)18-19-16/h4-8H,9H2,1-3H3,(H,18,19)
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n/an/an/an/a 7.21E+3n/an/an/an/a



Sanford-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 (2008)


BindingDB Entry DOI: 10.7270/Q2154FGT
More data for this
Ligand-Target Pair