Reaction Details Report a problem with these data
Target
Tryptase beta-2/delta/gamma
Ligand
BDBM50093164
Substrate
n/a
Meas. Tech.
ChEMBL_210830 (CHEMBL811859)
Ki
3±n/a nM
Citation
 Rice, KD; Wang, VR; Gangloff, AR; Kuo, EY; Dener, JM; Newcomb, WS; Young, WB; Putnam, D; Cregar, L; Wong, M; Simpson, PJ Dibasic inhibitors of human mast cell tryptase. Part 2: structure-activity relationships and requirements for potent activity. Bioorg Med Chem Lett 10:2361-6 (2001) [PubMed]  Article 
Target
Name:
Tryptase beta-2/delta/gamma
Synonyms:
Tryptase
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1510505
Components:
This complex has 3 components.
Component 1
Name:
Tryptase gamma
Synonyms:
PRSS31 | Serine protease 31 | TMT | TPSG1 | TRYG1_HUMAN | Transmembrane tryptase | Tryptase | Tryptase gamma | Tryptase gamma heavy chain | Tryptase gamma light chain
Type:
PROTEIN
Mol. Mass.:
33817.52
Organism:
Homo sapiens (Human)
Description:
ChEMBL_210833
Residue:
321
Sequence:
MALGACGLLLLLAVPGVSLRTLQPGCGRPQVSDAGGRIVGGHAAPAGAWPWQASLRLRRMHVCGGSLLSPQWVLTAAHCFSGSLNSSDYQVHLGELEITLSPHFSTVRQIILHSSPSGQPGTSGDIALVELSVPVTLSSRILPVCLPEASDDFCPGIRCWVTGWGYTREGEPLPPPYSLREVKVSVVDTETCRRDYPGPGGSILQPDMLCARGPGDACQDDSGGPLVCQVNGAWVQAGTVSWGEGCGRPNRPGVYTRVPAYVNWIRRHITASGGSESGYPRLPLLAGLFLPGLFLLLVSCVLLAKCLLHPSADGTPFPAPD
  
Component 2
Name:
Tryptase beta-2
Synonyms:
TPS2 | TPSB2 | TRYB2_HUMAN | Tryptase | Tryptase II | Tryptase beta-1 | Tryptase-2
Type:
PROTEIN
Mol. Mass.:
30518.79
Organism:
Homo sapiens (Human)
Description:
ChEMBL_210702
Residue:
275
Sequence:
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
  
Component 3
Name:
Tryptase delta
Synonyms:
Delta-tryptase | HmMCP-3-like tryptase III | Mast cell mMCP-7-like | TPSD1 | TRYD_HUMAN | Tryptase delta | Tryptase-3
Type:
PROTEIN
Mol. Mass.:
26578.73
Organism:
Homo sapiens (Human)
Description:
ChEMBL_104777
Residue:
242
Sequence:
MLLLAPQMLSLLLLALPVLASPAYVAPAPGQALQQTGIVGGQEAPRSKWPWQVSLRVRGPYWMHFCGGSLIHPQWVLTAAHCVEPDIKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYIIQTGADIALLELEEPVNISSHIHTVTLPPASETFPPGMPCWVTGWGDVDNNVHLPPPYPLKEVEVPVVENHLCNAEYHTGLHTGHSFQIVRDDMLCAGSENHDSCQGDSGGPLVCKVNGT
  
Inhibitor
Name:
BDBM50093164
Synonyms:
CHEMBL308632 | Derivative of APC-2059
Type:
Small organic molecule
Emp. Form.:
C36H52N12O6
Mol. Mass.:
748.8749
SMILES:
NC(N)=Nc1ccc(CNC(=O)N2CCN(CC2)C(=O)OC[C@H]2CC[C@H](COC(=O)N3CCN(CC3)C(=O)NCc3ccc(cc3)N=C(N)N)CC2)cc1 |wU:25.26,wD:22.22,(-5.9,-4.38,;-5.9,-5.92,;-7.23,-6.69,;-4.57,-6.69,;-3.22,-5.92,;-1.89,-6.69,;-.55,-5.92,;-.55,-4.38,;.78,-3.6,;2.11,-4.35,;3.44,-3.58,;3.44,-2.04,;4.79,-4.35,;6.1,-3.57,;7.45,-4.34,;7.45,-5.89,;6.12,-6.66,;4.79,-5.89,;8.79,-6.66,;8.79,-8.18,;10.12,-5.89,;11.45,-6.66,;12.78,-5.89,;14.12,-6.66,;15.45,-5.89,;15.46,-4.34,;16.79,-3.57,;18.13,-4.34,;19.46,-5.12,;19.46,-6.66,;20.8,-4.34,;22.13,-5.12,;23.46,-4.35,;23.46,-2.81,;22.14,-2.03,;20.8,-2.8,;24.81,-2.04,;24.81,-.5,;26.14,-2.81,;27.48,-2.06,;28.81,-2.83,;28.81,-4.38,;30.14,-5.15,;31.47,-4.38,;31.47,-2.83,;30.14,-2.06,;32.82,-5.15,;34.15,-4.38,;34.15,-2.83,;35.49,-5.15,;14.12,-3.57,;12.78,-4.35,;-1.89,-3.6,;-3.22,-4.38,)|
Structure:
Search PDB for entries with ligand similarity: