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Target
Triosephosphate isomerase
Ligand
BDBM50113828
Substrate
n/a
Meas. Tech.
ChEMBL_211944 (CHEMBL816360)
Ki
15000±n/a nM
Citation
 Cozzini, P; Fornabaio, M; Marabotti, A; Abraham, DJ; Kellogg, GE; Mozzarelli, A Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. J Med Chem 45:2469-83 (2002) [PubMed]  Article 
Target
Name:
Triosephosphate isomerase
Synonyms:
TIM | TPI | TPI1 | TPIS_HUMAN | Triose-phosphate isomerase | Triosephosphate isomerase | Triosephosphate isomerase (TIM)
Type:
Enzyme
Mol. Mass.:
30788.11
Organism:
Homo sapiens (Human)
Description:
P60174
Residue:
286
Sequence:
MAEDGEEAEFHFAALYISGQWPRLRADTDLQRLGSSAMAPSRKFFVGGNWKMNGRKQSLGELIGTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ
  
Inhibitor
Name:
BDBM50113828
Synonyms:
CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy-6-methyl-4-methylcarbamoyl-heptylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
Type:
Small organic molecule
Emp. Form.:
C37H58N6O6
Mol. Mass.:
682.893
SMILES:
CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Structure:
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