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BDBM50295556 C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2::CHEMBL557211

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)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=UODRJRZHXTWMNB-XCYGWCKFSA-N

Data: 2 KI

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 = 50295556   
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))		BDBM50295556
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)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:102.110,82.92,53.61,34.35,8.12,wD:93.101,74.81,62.69,39.52,30.31,16.23,4.4,(58.32,-8.81,;56.96,-8.06,;56.94,-6.52,;55.58,-5.78,;55.55,-4.23,;54.21,-3.5,;52.89,-4.29,;52.92,-5.83,;51.54,-3.55,;51.51,-2.01,;52.83,-1.21,;52.8,.33,;54.17,-1.95,;50.22,-4.34,;48.87,-3.6,;48.85,-2.06,;47.55,-4.39,;47.58,-5.94,;48.93,-6.68,;50.33,-6.03,;51.38,-7.15,;50.63,-8.5,;49.12,-8.2,;46.21,-3.65,;44.89,-4.45,;44.92,-5.98,;43.54,-3.7,;42.22,-4.49,;40.87,-3.75,;40.84,-2.21,;39.55,-4.55,;38.21,-3.81,;36.89,-4.6,;36.92,-6.13,;35.53,-3.85,;35.51,-2.32,;34.22,-4.65,;32.87,-3.91,;32.84,-2.36,;31.55,-4.7,;31.58,-6.24,;32.93,-6.99,;34.32,-6.33,;35.38,-7.46,;34.64,-8.8,;35.13,-10.26,;34.13,-11.42,;32.62,-11.13,;32.11,-9.68,;33.12,-8.52,;30.21,-3.96,;28.89,-4.75,;28.92,-6.29,;27.54,-4.01,;27.51,-2.47,;28.83,-1.68,;28.8,-.13,;27.45,.6,;30.11,.66,;26.22,-4.8,;24.87,-4.07,;24.84,-2.52,;23.55,-4.86,;23.59,-6.4,;24.93,-7.14,;26.25,-6.35,;24.96,-8.68,;22.21,-4.11,;20.89,-4.91,;20.91,-6.45,;19.53,-4.16,;18.22,-4.95,;16.87,-4.22,;16.84,-2.67,;15.56,-5.01,;15.59,-6.55,;16.93,-7.29,;16.96,-8.83,;18.25,-6.5,;14.21,-4.27,;12.9,-5.06,;12.93,-6.59,;11.55,-4.31,;11.52,-2.78,;12.84,-1.97,;12.8,-.44,;14.12,.36,;14.08,1.89,;12.74,2.64,;15.4,2.69,;10.22,-5.11,;8.88,-4.37,;8.85,-2.82,;7.55,-5.16,;7.59,-6.7,;8.94,-7.45,;8.97,-8.98,;7.64,-9.78,;10.32,-9.73,;6.21,-4.42,;4.89,-5.21,;4.92,-6.76,;3.54,-4.48,;3.5,-2.93,;4.83,-2.14,;4.81,-.59,;3.45,.15,;6.11,.2,;2.23,-5.26,;.88,-4.52,;1.96,-3.43,;.1,-3.19,;-.19,-5.62,;-1.68,-5.24,;-2.75,-6.34,;-2.34,-7.82,;-.84,-8.2,;.23,-7.1,;39.58,-6.09,;40.93,-6.83,;38.27,-6.88,;56.87,-3.44,;58.23,-4.19,;56.84,-1.9,)|
Show InChI InChI=1S/C77H116N24O21S2/c1-39(2)29-53(97-68(112)49(19-14-27-85-77(82)83)94-69(113)50(20-23-58(78)102)95-71(115)52(22-25-63(107)108)101-124(121,122)45-15-10-9-11-16-45)67(111)87-36-61(105)92-57(33-60(80)104)75(119)96-51(21-24-59(79)103)70(114)99-55(31-43-34-86-47-18-13-12-17-46(43)47)72(116)90-42(7)66(110)100-64(41(5)6)76(120)88-37-62(106)91-56(32-44-35-84-38-89-44)74(118)98-54(30-40(3)4)73(117)93-48(65(81)109)26-28-123-8/h9-13,15-18,34-35,38-42,48-57,64,86,101H,14,19-33,36-37H2,1-8H3,(H2,78,102)(H2,79,103)(H2,80,104)(H2,81,109)(H,84,89)(H,87,111)(H,88,120)(H,90,116)(H,91,106)(H,92,105)(H,93,117)(H,94,113)(H,95,115)(H,96,119)(H,97,112)(H,98,118)(H,99,114)(H,100,110)(H,107,108)(H4,82,83,85)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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))		BDBM50295556
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)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:102.110,82.92,53.61,34.35,8.12,wD:93.101,74.81,62.69,39.52,30.31,16.23,4.4,(58.32,-8.81,;56.96,-8.06,;56.94,-6.52,;55.58,-5.78,;55.55,-4.23,;54.21,-3.5,;52.89,-4.29,;52.92,-5.83,;51.54,-3.55,;51.51,-2.01,;52.83,-1.21,;52.8,.33,;54.17,-1.95,;50.22,-4.34,;48.87,-3.6,;48.85,-2.06,;47.55,-4.39,;47.58,-5.94,;48.93,-6.68,;50.33,-6.03,;51.38,-7.15,;50.63,-8.5,;49.12,-8.2,;46.21,-3.65,;44.89,-4.45,;44.92,-5.98,;43.54,-3.7,;42.22,-4.49,;40.87,-3.75,;40.84,-2.21,;39.55,-4.55,;38.21,-3.81,;36.89,-4.6,;36.92,-6.13,;35.53,-3.85,;35.51,-2.32,;34.22,-4.65,;32.87,-3.91,;32.84,-2.36,;31.55,-4.7,;31.58,-6.24,;32.93,-6.99,;34.32,-6.33,;35.38,-7.46,;34.64,-8.8,;35.13,-10.26,;34.13,-11.42,;32.62,-11.13,;32.11,-9.68,;33.12,-8.52,;30.21,-3.96,;28.89,-4.75,;28.92,-6.29,;27.54,-4.01,;27.51,-2.47,;28.83,-1.68,;28.8,-.13,;27.45,.6,;30.11,.66,;26.22,-4.8,;24.87,-4.07,;24.84,-2.52,;23.55,-4.86,;23.59,-6.4,;24.93,-7.14,;26.25,-6.35,;24.96,-8.68,;22.21,-4.11,;20.89,-4.91,;20.91,-6.45,;19.53,-4.16,;18.22,-4.95,;16.87,-4.22,;16.84,-2.67,;15.56,-5.01,;15.59,-6.55,;16.93,-7.29,;16.96,-8.83,;18.25,-6.5,;14.21,-4.27,;12.9,-5.06,;12.93,-6.59,;11.55,-4.31,;11.52,-2.78,;12.84,-1.97,;12.8,-.44,;14.12,.36,;14.08,1.89,;12.74,2.64,;15.4,2.69,;10.22,-5.11,;8.88,-4.37,;8.85,-2.82,;7.55,-5.16,;7.59,-6.7,;8.94,-7.45,;8.97,-8.98,;7.64,-9.78,;10.32,-9.73,;6.21,-4.42,;4.89,-5.21,;4.92,-6.76,;3.54,-4.48,;3.5,-2.93,;4.83,-2.14,;4.81,-.59,;3.45,.15,;6.11,.2,;2.23,-5.26,;.88,-4.52,;1.96,-3.43,;.1,-3.19,;-.19,-5.62,;-1.68,-5.24,;-2.75,-6.34,;-2.34,-7.82,;-.84,-8.2,;.23,-7.1,;39.58,-6.09,;40.93,-6.83,;38.27,-6.88,;56.87,-3.44,;58.23,-4.19,;56.84,-1.9,)|
Show InChI InChI=1S/C77H116N24O21S2/c1-39(2)29-53(97-68(112)49(19-14-27-85-77(82)83)94-69(113)50(20-23-58(78)102)95-71(115)52(22-25-63(107)108)101-124(121,122)45-15-10-9-11-16-45)67(111)87-36-61(105)92-57(33-60(80)104)75(119)96-51(21-24-59(79)103)70(114)99-55(31-43-34-86-47-18-13-12-17-46(43)47)72(116)90-42(7)66(110)100-64(41(5)6)76(120)88-37-62(106)91-56(32-44-35-84-38-89-44)74(118)98-54(30-40(3)4)73(117)93-48(65(81)109)26-28-123-8/h9-13,15-18,34-35,38-42,48-57,64,86,101H,14,19-33,36-37H2,1-8H3,(H2,78,102)(H2,79,103)(H2,80,104)(H2,81,109)(H,84,89)(H,87,111)(H,88,120)(H,90,116)(H,91,106)(H,92,105)(H,93,117)(H,94,113)(H,95,115)(H,96,119)(H,97,112)(H,98,118)(H,99,114)(H,100,110)(H,107,108)(H4,82,83,85)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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