Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50004238
Substrate
n/a
Meas. Tech.
ChEMBL_1339870 (CHEMBL3243659)
IC50
26±n/a nM
Citation
 Aslam, S; Zaib, S; Ahmad, M; Gardiner, JM; Ahmad, A; Hameed, A; Furtmann, N; Gütschow, M; Bajorath, J; Iqbal, J Novel structural hybrids of pyrazolobenzothiazines with benzimidazoles as cholinesterase inhibitors. Eur J Med Chem 78:106-17 (2014) [PubMed]  Article 
Target
Name:
Cholinesterase
Synonyms:
BCHE | Butyrylcholinesterase (BuChE) | CHLE_HORSE | Cholinesterase
Type:
Enzyme
Mol. Mass.:
65643.35
Organism:
Equus caballus (Horse)
Description:
P81908
Residue:
574
Sequence:
EEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTRKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTRAEEILSRSIMKRWANFAKYGNPNGTQNNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF
  
Inhibitor
Name:
BDBM50004238
Synonyms:
CHEMBL3237453
Type:
Small organic molecule
Emp. Form.:
C25H19N5O4S
Mol. Mass.:
485.514
SMILES:
CN1c2c(C)n(nc2-c2ccccc2S1(=O)=O)-c1ccc(cc1)-c1nc2cc(ccc2[nH]1)C(O)=O
Structure:
Search PDB for entries with ligand similarity: