Reaction Details Report a problem with these data
Target
Isocitrate lyase
Ligand
BDBM50440014
Substrate
n/a
Meas. Tech.
ChEMBL_981601 (CHEMBL2429128)
IC50
126000±n/a nM
Citation
  TBA Med Chem Res 0:1-11 (2013)    Article 
Target
Name:
Isocitrate lyase
Synonyms:
ACEA_MYCTU | Isocitrase | Isocitratase | Isocitrate lyase | Isocitrate lyase (ICL) | icl
Type:
Enzyme
Mol. Mass.:
47072.93
Organism:
Mycobacterium tuberculosis
Description:
P9WKK7
Residue:
428
Sequence:
MSVVGTPKSAEQIQQEWDTNPRWKDVTRTYSAEDVVALQGSVVEEHTLARRGAEVLWEQLHDLEWVNALGALTGNMAVQQVRAGLKAIYLSGWQVAGDANLSGHTYPDQSLYPANSVPQVVRRINNALQRADQIAKIEGDTSVENWLAPIVADGEAGFGGALNVYELQKALIAAGVAGSHWEDQLASEKKCGHLGGKVLIPTQQHIRTLTSARLAADVADVPTVVIARTDAEAATLITSDVDERDQPFITGERTREGFYRTKNGIEPCIARAKAYAPFADLIWMETGTPDLEAARQFSEAVKAEYPDQMLAYNCSPSFNWKKHLDDATIAKFQKELAAMGFKFQFITLAGFHALNYSMFDLAYGYAQNQMSAYVELQEREFAAEERGYTATKHQREVGAGYFDRIATTVDPNSSTTALTGSTEEGQFH
  
Inhibitor
Name:
BDBM50440014
Synonyms:
CHEMBL2425396
Type:
Small organic molecule
Emp. Form.:
C38H56N14O11S
Mol. Mass.:
917.003
SMILES:
CSCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:42.44,24.27,8.15,53.55,wD:30.40,18.21,4.4,(44.48,-37.46,;43.15,-36.69,;43.15,-35.15,;41.82,-34.38,;41.82,-32.84,;40.49,-32.07,;39.15,-32.84,;39.15,-34.38,;37.81,-32.07,;37.81,-30.53,;39.15,-29.76,;40.56,-30.4,;41.6,-29.25,;40.83,-27.91,;39.31,-28.23,;36.48,-32.84,;35.15,-32.07,;35.15,-30.53,;33.82,-32.84,;33.82,-34.38,;35.15,-35.15,;32.48,-32.07,;31.14,-32.84,;31.14,-34.38,;29.82,-32.07,;29.82,-30.53,;31.14,-29.76,;28.48,-32.84,;27.15,-32.07,;27.15,-30.53,;25.81,-32.84,;25.81,-34.38,;27.15,-35.15,;28.48,-34.38,;29.82,-35.15,;29.82,-36.7,;31.15,-37.47,;28.48,-37.47,;27.15,-36.7,;24.48,-32.07,;23.15,-32.84,;23.15,-34.38,;21.81,-32.07,;20.48,-32.84,;21.81,-30.53,;23.15,-29.76,;24.55,-30.4,;25.59,-29.25,;24.81,-27.91,;23.31,-28.23,;43.15,-32.07,;43.15,-30.53,;44.48,-32.84,;45.82,-32.07,;45.82,-30.53,;47.15,-29.76,;47.15,-28.22,;48.49,-27.45,;48.49,-25.91,;47.15,-25.14,;49.82,-25.14,;47.15,-32.84,;48.49,-32.07,;47.15,-34.38,)|
Structure:
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