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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](CCCN=C(N)N)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](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(N)=O

InChI Key: InChIKey=CXOUMFOWTCPDTM-FWDQWPAOSA-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 = 50295554   
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))		BDBM50295554
PNG
(C6H5-SO2-Glu-Gln-Ser-Leu-Gly-Asn-Gln-Trp-Ala-Arg-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)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](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(N)=O |r,wU:107.116,92.98,63.72,44.46,8.16,wD:98.107,84.92,72.80,49.63,33.42,19.27,4.4,(53.04,-39.54,;51.71,-38.78,;51.72,-37.23,;50.38,-36.46,;50.38,-34.92,;49.04,-34.15,;47.72,-34.92,;47.71,-36.46,;46.38,-34.15,;46.38,-32.6,;47.72,-31.84,;49.05,-32.61,;50.38,-31.84,;50.39,-30.3,;49.05,-29.53,;47.72,-30.29,;45.04,-34.91,;43.71,-34.15,;43.71,-32.6,;42.38,-34.91,;42.38,-36.46,;43.71,-37.22,;45.12,-36.6,;46.15,-37.74,;45.37,-39.08,;43.87,-38.75,;41.04,-34.14,;39.71,-34.91,;39.71,-36.45,;38.37,-34.14,;37.04,-34.9,;35.71,-34.14,;35.71,-32.59,;34.37,-34.9,;34.37,-36.45,;35.71,-37.21,;35.71,-38.76,;37.04,-39.53,;37.04,-41.07,;35.7,-41.84,;38.37,-41.84,;33.04,-34.14,;31.71,-34.9,;31.71,-36.45,;30.37,-34.14,;30.37,-32.59,;29.04,-34.9,;27.71,-34.13,;27.71,-32.59,;26.37,-34.9,;26.37,-36.44,;27.71,-37.21,;29.11,-36.58,;30.14,-37.73,;29.37,-39.07,;29.84,-40.53,;28.81,-41.67,;27.31,-41.35,;26.83,-39.89,;27.87,-38.74,;25.04,-34.13,;23.7,-34.89,;23.7,-36.44,;22.37,-34.13,;22.37,-32.59,;23.71,-31.82,;23.71,-30.27,;22.37,-29.51,;25.04,-29.51,;21.03,-34.89,;19.7,-34.13,;19.71,-32.58,;18.37,-34.89,;18.37,-36.44,;19.7,-37.2,;21.03,-36.44,;19.7,-38.75,;17.04,-34.12,;15.7,-34.89,;15.7,-36.43,;14.36,-34.12,;13.03,-34.89,;11.7,-34.12,;11.7,-32.58,;10.36,-34.88,;10.36,-36.43,;11.7,-37.19,;11.7,-38.74,;13.03,-36.43,;9.04,-34.12,;7.7,-34.88,;7.7,-36.43,;6.36,-34.12,;6.36,-32.58,;7.7,-31.81,;5.03,-34.89,;3.7,-34.11,;3.7,-32.58,;2.36,-34.88,;2.36,-36.42,;3.7,-37.19,;3.69,-38.74,;2.36,-39.51,;5.03,-39.5,;1.03,-34.11,;-.31,-34.88,;-.31,-36.42,;-1.64,-34.11,;-1.64,-32.57,;-.3,-31.8,;-.3,-30.26,;-1.64,-29.49,;1.03,-29.5,;-2.97,-34.87,;-4.29,-34.11,;-3.21,-33.01,;-5.07,-32.77,;-5.37,-35.2,;-6.85,-34.82,;-7.93,-35.91,;-7.52,-37.39,;-6.02,-37.77,;-4.95,-36.68,;51.71,-34.15,;53.05,-34.92,;51.71,-32.61,)|
Show InChI InChI=1S/C78H110N24O22S2/c1-41(2)30-54(98-77(122)59(39-103)101-71(116)52(22-25-61(80)105)96-72(117)53(23-26-65(109)110)102-126(123,124)46-16-9-6-10-17-46)69(114)89-38-64(108)93-58(34-62(81)106)76(121)97-51(21-24-60(79)104)70(115)100-56(32-44-35-87-48-19-12-11-18-47(44)48)73(118)91-42(3)67(112)95-50(20-13-28-86-78(83)84)68(113)88-37-63(107)92-57(33-45-36-85-40-90-45)75(120)99-55(31-43-14-7-5-8-15-43)74(119)94-49(66(82)111)27-29-125-4/h5-12,14-19,35-36,40-42,49-59,87,102-103H,13,20-34,37-39H2,1-4H3,(H2,79,104)(H2,80,105)(H2,81,106)(H2,82,111)(H,85,90)(H,88,113)(H,89,114)(H,91,118)(H,92,107)(H,93,108)(H,94,119)(H,95,112)(H,96,117)(H,97,121)(H,98,122)(H,99,120)(H,100,115)(H,101,116)(H,109,110)(H4,83,84,86)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/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))		BDBM50295554
PNG
(C6H5-SO2-Glu-Gln-Ser-Leu-Gly-Asn-Gln-Trp-Ala-Arg-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)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](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(N)=O |r,wU:107.116,92.98,63.72,44.46,8.16,wD:98.107,84.92,72.80,49.63,33.42,19.27,4.4,(53.04,-39.54,;51.71,-38.78,;51.72,-37.23,;50.38,-36.46,;50.38,-34.92,;49.04,-34.15,;47.72,-34.92,;47.71,-36.46,;46.38,-34.15,;46.38,-32.6,;47.72,-31.84,;49.05,-32.61,;50.38,-31.84,;50.39,-30.3,;49.05,-29.53,;47.72,-30.29,;45.04,-34.91,;43.71,-34.15,;43.71,-32.6,;42.38,-34.91,;42.38,-36.46,;43.71,-37.22,;45.12,-36.6,;46.15,-37.74,;45.37,-39.08,;43.87,-38.75,;41.04,-34.14,;39.71,-34.91,;39.71,-36.45,;38.37,-34.14,;37.04,-34.9,;35.71,-34.14,;35.71,-32.59,;34.37,-34.9,;34.37,-36.45,;35.71,-37.21,;35.71,-38.76,;37.04,-39.53,;37.04,-41.07,;35.7,-41.84,;38.37,-41.84,;33.04,-34.14,;31.71,-34.9,;31.71,-36.45,;30.37,-34.14,;30.37,-32.59,;29.04,-34.9,;27.71,-34.13,;27.71,-32.59,;26.37,-34.9,;26.37,-36.44,;27.71,-37.21,;29.11,-36.58,;30.14,-37.73,;29.37,-39.07,;29.84,-40.53,;28.81,-41.67,;27.31,-41.35,;26.83,-39.89,;27.87,-38.74,;25.04,-34.13,;23.7,-34.89,;23.7,-36.44,;22.37,-34.13,;22.37,-32.59,;23.71,-31.82,;23.71,-30.27,;22.37,-29.51,;25.04,-29.51,;21.03,-34.89,;19.7,-34.13,;19.71,-32.58,;18.37,-34.89,;18.37,-36.44,;19.7,-37.2,;21.03,-36.44,;19.7,-38.75,;17.04,-34.12,;15.7,-34.89,;15.7,-36.43,;14.36,-34.12,;13.03,-34.89,;11.7,-34.12,;11.7,-32.58,;10.36,-34.88,;10.36,-36.43,;11.7,-37.19,;11.7,-38.74,;13.03,-36.43,;9.04,-34.12,;7.7,-34.88,;7.7,-36.43,;6.36,-34.12,;6.36,-32.58,;7.7,-31.81,;5.03,-34.89,;3.7,-34.11,;3.7,-32.58,;2.36,-34.88,;2.36,-36.42,;3.7,-37.19,;3.69,-38.74,;2.36,-39.51,;5.03,-39.5,;1.03,-34.11,;-.31,-34.88,;-.31,-36.42,;-1.64,-34.11,;-1.64,-32.57,;-.3,-31.8,;-.3,-30.26,;-1.64,-29.49,;1.03,-29.5,;-2.97,-34.87,;-4.29,-34.11,;-3.21,-33.01,;-5.07,-32.77,;-5.37,-35.2,;-6.85,-34.82,;-7.93,-35.91,;-7.52,-37.39,;-6.02,-37.77,;-4.95,-36.68,;51.71,-34.15,;53.05,-34.92,;51.71,-32.61,)|
Show InChI InChI=1S/C78H110N24O22S2/c1-41(2)30-54(98-77(122)59(39-103)101-71(116)52(22-25-61(80)105)96-72(117)53(23-26-65(109)110)102-126(123,124)46-16-9-6-10-17-46)69(114)89-38-64(108)93-58(34-62(81)106)76(121)97-51(21-24-60(79)104)70(115)100-56(32-44-35-87-48-19-12-11-18-47(44)48)73(118)91-42(3)67(112)95-50(20-13-28-86-78(83)84)68(113)88-37-63(107)92-57(33-45-36-85-40-90-45)75(120)99-55(31-43-14-7-5-8-15-43)74(119)94-49(66(82)111)27-29-125-4/h5-12,14-19,35-36,40-42,49-59,87,102-103H,13,20-34,37-39H2,1-4H3,(H2,79,104)(H2,80,105)(H2,81,106)(H2,82,111)(H,85,90)(H,88,113)(H,89,114)(H,91,118)(H,92,107)(H,93,108)(H,94,119)(H,95,112)(H,96,117)(H,97,121)(H,98,122)(H,99,120)(H,100,115)(H,101,116)(H,109,110)(H4,83,84,86)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/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