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SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O

InChI Key: InChIKey=CVCHSLFBXKEEMU-DNIALAAWSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50295555   
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
Glutathione S-transferase A1


(Homo sapiens (Human))		BDBM50295555
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O |r,wU:105.114,85.96,56.65,37.39,8.16,wD:96.105,77.85,65.73,42.56,33.35,19.27,4.4,(57.23,-24.89,;55.88,-24.13,;55.87,-22.59,;54.53,-21.83,;54.52,-20.28,;53.18,-19.53,;51.85,-20.31,;51.86,-21.85,;50.51,-19.56,;50.5,-18.01,;51.83,-17.23,;53.16,-17.99,;54.49,-17.21,;54.48,-15.67,;53.14,-14.91,;51.81,-15.69,;49.18,-20.33,;47.84,-19.58,;47.83,-18.04,;46.52,-20.36,;46.53,-21.9,;47.87,-22.65,;49.27,-22.02,;50.31,-23.15,;49.55,-24.5,;48.04,-24.18,;45.18,-19.6,;43.85,-20.38,;43.86,-21.92,;42.51,-19.62,;41.18,-20.4,;39.84,-19.65,;39.83,-18.1,;38.51,-20.42,;37.18,-19.67,;35.85,-20.45,;35.86,-21.98,;34.5,-19.69,;34.49,-18.15,;33.18,-20.47,;31.84,-19.71,;31.83,-18.17,;30.51,-20.49,;30.52,-22.03,;31.87,-22.79,;33.27,-22.15,;34.31,-23.29,;33.55,-24.62,;34.03,-26.09,;33.02,-27.24,;31.51,-26.93,;31.02,-25.48,;32.04,-24.32,;29.18,-19.73,;27.85,-20.51,;27.86,-22.06,;26.5,-19.76,;26.49,-18.22,;27.82,-17.44,;27.81,-15.89,;26.47,-15.14,;29.13,-15.12,;25.18,-20.54,;23.84,-19.78,;23.83,-18.24,;22.51,-20.56,;22.53,-22.1,;23.86,-22.86,;25.19,-22.08,;23.88,-24.4,;21.17,-19.8,;19.85,-20.58,;19.86,-22.12,;18.5,-19.83,;17.18,-20.6,;15.84,-19.85,;15.83,-18.3,;14.51,-20.63,;14.52,-22.17,;15.87,-22.92,;15.88,-24.46,;17.19,-22.14,;13.18,-19.87,;11.86,-20.65,;11.87,-22.18,;10.51,-19.89,;10.5,-18.35,;11.84,-17.58,;11.81,-16.03,;13.13,-15.26,;13.13,-13.71,;11.78,-12.96,;14.45,-12.94,;9.18,-20.67,;7.85,-19.93,;7.83,-18.38,;6.51,-20.69,;6.53,-22.23,;7.87,-22.99,;7.88,-24.53,;6.55,-25.31,;9.23,-25.29,;5.18,-19.94,;3.85,-20.73,;3.86,-22.26,;2.5,-19.96,;2.49,-18.43,;3.82,-17.63,;3.81,-16.09,;2.46,-15.34,;5.13,-15.32,;1.18,-20.74,;-.16,-19.99,;.6,-18.66,;-.94,-18.66,;-1.02,-21.26,;-2.55,-21.14,;-3.41,-22.41,;-2.75,-23.79,;-1.21,-23.9,;-.35,-22.64,;38.52,-21.97,;39.87,-22.72,;37.2,-22.74,;55.84,-19.51,;57.19,-20.27,;55.83,-17.96,)|
Show InChI InChI=1S/C80H114N24O21S2/c1-42(2)32-56(100-71(115)52(22-15-30-88-80(85)86)97-72(116)53(23-26-61(81)105)98-74(118)55(25-28-66(110)111)104-127(124,125)48-18-11-8-12-19-48)70(114)90-39-64(108)95-60(36-63(83)107)78(122)99-54(24-27-62(82)106)73(117)102-58(34-46-37-89-50-21-14-13-20-49(46)50)75(119)93-44(5)69(113)103-67(43(3)4)79(123)91-40-65(109)94-59(35-47-38-87-41-92-47)77(121)101-57(33-45-16-9-7-10-17-45)76(120)96-51(68(84)112)29-31-126-6/h7-14,16-21,37-38,41-44,51-60,67,89,104H,15,22-36,39-40H2,1-6H3,(H2,81,105)(H2,82,106)(H2,83,107)(H2,84,112)(H,87,92)(H,90,114)(H,91,123)(H,93,119)(H,94,109)(H,95,108)(H,96,120)(H,97,116)(H,98,118)(H,99,122)(H,100,115)(H,101,121)(H,102,117)(H,103,113)(H,110,111)(H4,85,86,88)/t44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.70E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay

Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens (Human))		BDBM50295555
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O |r,wU:105.114,85.96,56.65,37.39,8.16,wD:96.105,77.85,65.73,42.56,33.35,19.27,4.4,(57.23,-24.89,;55.88,-24.13,;55.87,-22.59,;54.53,-21.83,;54.52,-20.28,;53.18,-19.53,;51.85,-20.31,;51.86,-21.85,;50.51,-19.56,;50.5,-18.01,;51.83,-17.23,;53.16,-17.99,;54.49,-17.21,;54.48,-15.67,;53.14,-14.91,;51.81,-15.69,;49.18,-20.33,;47.84,-19.58,;47.83,-18.04,;46.52,-20.36,;46.53,-21.9,;47.87,-22.65,;49.27,-22.02,;50.31,-23.15,;49.55,-24.5,;48.04,-24.18,;45.18,-19.6,;43.85,-20.38,;43.86,-21.92,;42.51,-19.62,;41.18,-20.4,;39.84,-19.65,;39.83,-18.1,;38.51,-20.42,;37.18,-19.67,;35.85,-20.45,;35.86,-21.98,;34.5,-19.69,;34.49,-18.15,;33.18,-20.47,;31.84,-19.71,;31.83,-18.17,;30.51,-20.49,;30.52,-22.03,;31.87,-22.79,;33.27,-22.15,;34.31,-23.29,;33.55,-24.62,;34.03,-26.09,;33.02,-27.24,;31.51,-26.93,;31.02,-25.48,;32.04,-24.32,;29.18,-19.73,;27.85,-20.51,;27.86,-22.06,;26.5,-19.76,;26.49,-18.22,;27.82,-17.44,;27.81,-15.89,;26.47,-15.14,;29.13,-15.12,;25.18,-20.54,;23.84,-19.78,;23.83,-18.24,;22.51,-20.56,;22.53,-22.1,;23.86,-22.86,;25.19,-22.08,;23.88,-24.4,;21.17,-19.8,;19.85,-20.58,;19.86,-22.12,;18.5,-19.83,;17.18,-20.6,;15.84,-19.85,;15.83,-18.3,;14.51,-20.63,;14.52,-22.17,;15.87,-22.92,;15.88,-24.46,;17.19,-22.14,;13.18,-19.87,;11.86,-20.65,;11.87,-22.18,;10.51,-19.89,;10.5,-18.35,;11.84,-17.58,;11.81,-16.03,;13.13,-15.26,;13.13,-13.71,;11.78,-12.96,;14.45,-12.94,;9.18,-20.67,;7.85,-19.93,;7.83,-18.38,;6.51,-20.69,;6.53,-22.23,;7.87,-22.99,;7.88,-24.53,;6.55,-25.31,;9.23,-25.29,;5.18,-19.94,;3.85,-20.73,;3.86,-22.26,;2.5,-19.96,;2.49,-18.43,;3.82,-17.63,;3.81,-16.09,;2.46,-15.34,;5.13,-15.32,;1.18,-20.74,;-.16,-19.99,;.6,-18.66,;-.94,-18.66,;-1.02,-21.26,;-2.55,-21.14,;-3.41,-22.41,;-2.75,-23.79,;-1.21,-23.9,;-.35,-22.64,;38.52,-21.97,;39.87,-22.72,;37.2,-22.74,;55.84,-19.51,;57.19,-20.27,;55.83,-17.96,)|
Show InChI InChI=1S/C80H114N24O21S2/c1-42(2)32-56(100-71(115)52(22-15-30-88-80(85)86)97-72(116)53(23-26-61(81)105)98-74(118)55(25-28-66(110)111)104-127(124,125)48-18-11-8-12-19-48)70(114)90-39-64(108)95-60(36-63(83)107)78(122)99-54(24-27-62(82)106)73(117)102-58(34-46-37-89-50-21-14-13-20-49(46)50)75(119)93-44(5)69(113)103-67(43(3)4)79(123)91-40-65(109)94-59(35-47-38-87-41-92-47)77(121)101-57(33-45-16-9-7-10-17-45)76(120)96-51(68(84)112)29-31-126-6/h7-14,16-21,37-38,41-44,51-60,67,89,104H,15,22-36,39-40H2,1-6H3,(H2,81,105)(H2,82,106)(H2,83,107)(H2,84,112)(H,87,92)(H,90,114)(H,91,123)(H,93,119)(H,94,109)(H,95,108)(H,96,120)(H,97,116)(H,98,118)(H,99,122)(H,100,115)(H,101,121)(H,102,117)(H,103,113)(H,110,111)(H4,85,86,88)/t44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 8.10E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay

Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair