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Target
Alpha-1-antitrypsin-related protein
Ligand
BDBM50577301
Substrate
n/a
Meas. Tech.
ChEMBL_2129942 (CHEMBL4839371)
IC50
6000±n/a nM
Citation
 Berger, M; Wortmann, L; Buchgraber, P; Lücking, U; Zitzmann-Kolbe, S; Wengner, AM; Bader, B; Bömer, U; Briem, H; Eis, K; Rehwinkel, H; Bartels, F; Moosmayer, D; Eberspächer, U; Lienau, P; Hammer, S; Schatz, CA; Wang, Q; Wang, Q; Mumberg, D; Nising, CF; Siemeister, G BAY-8400: A Novel Potent and Selective DNA-PK Inhibitor which Shows Synergistic Efficacy in Combination with Targeted Alpha Therapies. J Med Chem 64:12723-12737 (2021) [PubMed]  Article 
Target
Name:
Alpha-1-antitrypsin-related protein
Synonyms:
A1ATR_HUMAN | ARGS | ATR | PIL | Protease inhibitor 1-like | Putative alpha-1-antitrypsin-related protein | SERPINA2 | SERPINA2P | Serpin A2
Type:
PROTEIN
Mol. Mass.:
47899.52
Organism:
Homo sapiens
Description:
ChEMBL_120395
Residue:
420
Sequence:
MPFSVSWGVLLLAGLCCLVPSSLVEDPQGDAAQKTDTSHHDQGDWEDLACQKISYNVTDLAFDLYKSWLIYHNQHVLVTPTSVAMAFRMLSLGTKADTRTEILEGLNVNLTETPEAKIHECFQQVLQALSRPDTRLQLTTGSSLFVNKSMKLVDTFLEDTKKLYHSEASSINFRDTEEAKEQINNYVEKRTGRKVVDLVKHLKKDTSLALVDYISFHGKWKDKFKAERIMVEGFHVDDKTIIRVPMINHLGRFDIHRDRELSSWVLAQHYVGNATAFFILPDPKKMWQLEEKLTYSHLENIQRAFDIRSINLHFPKLSISGTYKLKRVPRNLGITKIFSNEADLSGVSQEAPLKLSKAVHVAVLTIDEKGTEATGAPHLEEKAWSKYQTVMFNRPFLVIIKEYITNFPLFIGKVVNPTQK
  
Inhibitor
Name:
BDBM50577301
Synonyms:
CHEMBL4850640
Type:
Small organic molecule
Emp. Form.:
C22H21F2N5O
Mol. Mass.:
409.4318
SMILES:
CO[C@H]1CC[C@H](CC1)c1nnc2cnc3ccc(cc3n12)-c1cncc(c1)C(F)F |r,wU:5.8,2.1,(26.22,-45.52,;25.75,-46.98,;26.79,-48.11,;28.29,-47.78,;29.33,-48.92,;28.86,-50.39,;27.36,-50.72,;26.32,-49.58,;29.9,-51.52,;31.42,-51.35,;32.06,-52.74,;30.93,-53.78,;30.94,-55.33,;29.61,-56.11,;28.27,-55.34,;26.93,-56.12,;25.6,-55.34,;25.6,-53.8,;26.93,-53.03,;28.27,-53.79,;29.6,-53.02,;24.27,-53.03,;22.94,-53.8,;21.61,-53.04,;21.61,-51.49,;22.94,-50.72,;24.27,-51.49,;22.94,-49.19,;24.26,-48.42,;21.61,-48.42,)|
Structure:
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