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Target
Protein-glutamine gamma-glutamyltransferase 2
Ligand
BDBM50603624
Substrate
n/a
Meas. Tech.
ChEMBL_2244720 (CHEMBL5158930)
Ki
15300±n/a nM
Citation
 McNeil, NMR; Gates, EWJ; Firoozi, N; Cundy, NJ; Leccese, J; Eisinga, S; Tyndall, JDA; Adhikary, G; Eckert, RL; Keillor, JW Structure-activity relationships of N-terminal variants of peptidomimetic tissue transglutaminase inhibitors. Eur J Med Chem 232:0 (2022) [PubMed] 
Target
Name:
Protein-glutamine gamma-glutamyltransferase 2
Synonyms:
Protein-glutamine gamma-glutamyltransferase | Protein-glutamine gamma-glutamyltransferase 2 (TG2) | TGM2 | TGM2_HUMAN | Tissue transglutaminase | Tissue transglutaminase (TG2) | Transglutaminase 2 (TGM2) | Transglutaminase C | Transglutaminase-2
Type:
Protein
Mol. Mass.:
77309.30
Organism:
Homo sapiens (Human)
Description:
P21980
Residue:
687
Sequence:
MAEELVLERCDLELETNGRDHHTADLCREKLVVRRGQPFWLTLHFEGRNYEASVDSLTFSVVTGPAPSQEAGTKARFPLRDAVEEGDWTATVVDQQDCTLSLQLTTPANAPIGLYRLSLEASTGYQGSSFVLGHFILLFNAWCPADAVYLDSEEERQEYVLTQQGFIYQGSAKFIKNIPWNFGQFEDGILDICLILLDVNPKFLKNAGRDCSRRSSPVYVGRVVSGMVNCNDDQGVLLGRWDNNYGDGVSPMSWIGSVDILRRWKNHGCQRVKYGQCWVFAAVACTVLRCLGIPTRVVTNYNSAHDQNSNLLIEYFRNEFGEIQGDKSEMIWNFHCWVESWMTRPDLQPGYEGWQALDPTPQEKSEGTYCCGPVPVRAIKEGDLSTKYDAPFVFAEVNADVVDWIQQDDGSVHKSINRSLIVGLKISTKSVGRDEREDITHTYKYPEGSSEEREAFTRANHLNKLAEKEETGMAMRIRVGQSMNMGSDFDVFAHITNNTAEEYVCRLLLCARTVSYNGILGPECGTKYLLNLNLEPFSEKSVPLCILYEKYRDCLTESNLIKVRALLVEPVINSYLLAERDLYLENPEIKIRILGEPKQKRKLVAEVSLQNPLPVALEGCTFTVEGAGLTEEQKTVEIPDPVEAGEEVKVRMDLLPLHMGLHKLVVNFESDKLKAVKGFRNVIIGPA
  
Inhibitor
Name:
BDBM50603624
Synonyms:
CHEMBL5181135
Type:
Small organic molecule
Emp. Form.:
C35H44N4O4
Mol. Mass.:
584.7483
SMILES:
C=CC(=O)NCCCC[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N1CCN(CC1)C(=O)c1cccc2ccccc12 |r,wD:9.8,TLB:11:13:15:17.19.18,THB:20:18:15:21.22.13,20:21:15:17.19.18,13:14:17:20.21.22,13:21:17:15.14.19,(.04,-6.04,;-1.3,-5.27,;-1.3,-3.73,;.04,-2.96,;-2.63,-2.96,;-2.63,-1.42,;-1.3,-.65,;-1.3,.89,;-2.63,1.66,;-2.63,3.2,;-3.97,3.97,;-5.3,3.2,;-5.3,1.66,;-6.65,3.75,;-7.47,4.68,;-7.47,5.71,;-8.4,6.04,;-9.38,5.6,;-9.38,4.57,;-8.4,4.29,;-8.67,3.64,;-7.69,4.08,;-7.69,5.17,;-1.3,3.97,;-1.3,5.51,;.04,3.2,;1.37,3.97,;2.7,3.2,;2.7,1.66,;1.37,.89,;.04,1.66,;4.04,.89,;4.04,-.65,;5.37,1.66,;5.37,3.21,;6.71,3.99,;8.05,3.21,;8.05,1.67,;9.38,.9,;9.38,-.64,;8.06,-1.41,;6.72,-.65,;6.71,.89,)|
Structure:
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