Reaction Details Report a problem with these data
Target
Glutathione S-transferase A1
Ligand
BDBM50295554
Substrate
n/a
Meas. Tech.
ChEMBL_579785 (CHEMBL1059686)
Ki
1700±n/a nM
Citation
 Axarli, I; Labrou, NE; Petrou, C; Rassias, N; Cordopatis, P; Clonis, YD Sulphonamide-based bombesin prodrug analogues for glutathione transferase, useful in targeted cancer chemotherapy. Eur J Med Chem 44:2009-16 (2009) [PubMed]  Article 
Target
Name:
Glutathione S-transferase A1
Synonyms:
GST class-alpha member 1 | GST-epsilon | GSTA1 | GSTA1-1 | GSTA1_HUMAN | GTH1 | Glutathione S-transferase (GST) | HA subunit 1
Type:
Enzyme
Mol. Mass.:
25636.31
Organism:
Homo sapiens (Human)
Description:
Glutathione-S-Transferase (GST, N-terminally)
Residue:
222
Sequence:
MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF
  
Inhibitor
Name:
BDBM50295554
Synonyms:
C6H5-SO2-Glu-Gln-Ser-Leu-Gly-Asn-Gln-Trp-Ala-Arg-Gly-His-Phe-Met-NH2 | CHEMBL558948
Type:
Small organic molecule
Emp. Form.:
C78H110N24O22S2
Mol. Mass.:
1799.986
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,)|
Structure:
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