Found 12 hits in this display Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Protein-arginine deiminase type-3
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
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| n/a | n/a | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute-Florida
Curated by ChEMBL
| Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su... |
Bioorg Med Chem 22: 1362-9 (2014)
Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05 |
More data for this
Ligand-Target Pair | |
Sentrin-specific protease 1
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
MMDB
Reactome pathway
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| n/a | n/a | 520 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jnatprod.1c01166
BindingDB Entry DOI: 10.7270/Q24M98JZ |
More data for this
Ligand-Target Pair | |
Sentrin-specific protease 1
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
MMDB
Reactome pathway
KEGG
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PC cid
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| Article
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| n/a | n/a | 520 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114227
BindingDB Entry DOI: 10.7270/Q2T43Z3H |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
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| n/a | n/a | 1.87E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PDE4 (unknown origin) by Fluopol-ABPP HTS assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113840
BindingDB Entry DOI: 10.7270/Q2QV3RDC |
More data for this
Ligand-Target Pair | |
Protein-arginine deiminase type-4
(Homo sapiens (Human)) | BDBM34650
((4E)-5-amino-6-(7-amino-5,8-diketo-6-methoxy-2-qui...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(3.91,5.12,;3.91,3.58,;5.24,2.81,;5.24,1.27,;3.91,.5,;6.57,.5,;6.57,-1.04,;7.91,1.27,;9.28,.44,;10.68,1.23,;10.68,2.84,;9.28,3.63,;7.91,2.81,;6.57,3.58,;6.57,5.12,;12.01,.46,;12,-1.08,;13.34,-1.86,;13.33,-3.4,;11.99,-4.16,;14.66,-4.17,;14.67,-1.09,;16,-1.87,;14.68,.45,;13.35,1.22,;13.35,2.76,;16.01,1.21,;16.02,2.75,;17.36,3.52,;18.69,2.74,;20.02,3.51,;20.03,5.05,;18.68,1.2,;20.01,.43,;21.35,1.19,;17.35,.44,;17.34,-1.1,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
MMDB
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| PCBioAssay
| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/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 (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa... |
PubChem Bioassay (2010)
BindingDB Entry DOI: 10.7270/Q2PK0DMQ |
More data for this
Ligand-Target Pair | |
Protein-arginine deiminase type-4
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
MMDB
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PC cid
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| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute-Florida
Curated by ChEMBL
| Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed... |
Bioorg Med Chem 22: 1362-9 (2014)
Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05 |
More data for this
Ligand-Target Pair | |
Sentrin-specific protease 6
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | KEGG
UniProtKB/SwissProt
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PC cid
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| n/a | n/a | 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114227
BindingDB Entry DOI: 10.7270/Q2T43Z3H |
More data for this
Ligand-Target Pair | |
Sentrin-specific protease 2
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
MMDB
Reactome pathway
KEGG
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KEGG
PC cid
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PubMed
| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114227
BindingDB Entry DOI: 10.7270/Q2T43Z3H |
More data for this
Ligand-Target Pair | |
Protein-arginine deiminase type-2
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
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PC cid
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PubMed
| n/a | n/a | 2.61E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute-Florida
Curated by ChEMBL
| Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed... |
Bioorg Med Chem 22: 1362-9 (2014)
Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05 |
More data for this
Ligand-Target Pair | |
Protein-arginine deiminase type-1
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | PDB
KEGG
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KEGG
PC cid
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Similars
| Article
PubMed
| n/a | n/a | 4.83E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute-Florida
Curated by ChEMBL
| Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su... |
Bioorg Med Chem 22: 1362-9 (2014)
Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05 |
More data for this
Ligand-Target Pair | |
Mannose-6-phosphate isomerase
(Homo sapiens (Human)) | BDBM34650
((4E)-5-amino-6-(7-amino-5,8-diketo-6-methoxy-2-qui...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(3.91,5.12,;3.91,3.58,;5.24,2.81,;5.24,1.27,;3.91,.5,;6.57,.5,;6.57,-1.04,;7.91,1.27,;9.28,.44,;10.68,1.23,;10.68,2.84,;9.28,3.63,;7.91,2.81,;6.57,3.58,;6.57,5.12,;12.01,.46,;12,-1.08,;13.34,-1.86,;13.33,-3.4,;11.99,-4.16,;14.66,-4.17,;14.67,-1.09,;16,-1.87,;14.68,.45,;13.35,1.22,;13.35,2.76,;16.01,1.21,;16.02,2.75,;17.36,3.52,;18.69,2.74,;20.02,3.51,;20.03,5.05,;18.68,1.2,;20.01,.43,;21.35,1.19,;17.35,.44,;17.34,-1.1,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
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MCE
KEGG
PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | 7.4 | 23 |
Burnham Center for Chemical Genomics
Curated by PubChem BioAssay
| Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ... |
PubChem Bioassay (2009)
BindingDB Entry DOI: 10.7270/Q2CF9NFM |
More data for this
Ligand-Target Pair | |
DNA repair and recombination protein RAD54-like
(Homo sapiens (Human)) | BDBM50447758
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)| Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) | UniProtKB/SwissProt
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PC cid
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| Article
PubMed
| n/a | n/a | n/a | n/a | 1.65E+4 | n/a | n/a | n/a | n/a |
Drexel University College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of RAD54 (unknown origin) ATPase activity assessed as generation of reactive oxygen species |
Bioorg Med Chem Lett 24: 3006-13 (2014)
Article DOI: 10.1016/j.bmcl.2014.04.088
BindingDB Entry DOI: 10.7270/Q2NV9KW7 |
More data for this
Ligand-Target Pair | |