Target
Transient receptor potential cation channel subfamily A member 1
Ligand
BDBM437851
Substrate
n/a
Meas. Tech.
FLIPR Tetra Assay
IC50
3.82±n/a nM
Citation
 Verma, VShore, DVolgraf, MEstrada, AALyssikatos, J Bicyclic proline compounds US Patent  US10597383 Publication Date 3/24/2020 
Target
Name:
Transient receptor potential cation channel subfamily A member 1
Synonyms:
hTRPA1
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Transient receptor potential cation channel subfamily A member 1
Synonyms:
ANKTM1 | Ankyrin-like with transmembrane domains protein 1 | TRPA1 | TRPA1_HUMAN | Transformation-sensitive protein p120 | Transient receptor potential cation channel subfamily A member 1 (TRPA1)
Type:
Protein
Mol. Mass.:
127514.20
Organism:
Homo sapiens (Human)
Description:
O75762
Residue:
1119
Sequence:
MKRSLRKMWRPGEKKEPQGVVYEDVPDDTEDFKESLKVVFEGSAYGLQNFNKQKKLKRCDDMDTFFLHYAAAEGQIELMEKITRDSSLEVLHEMDDYGNTPLHCAVEKNQIESVKFLLSRGANPNLRNFNMMAPLHIAVQGMNNEVMKVLLEHRTIDVNLEGENGNTAVIIACTTNNSEALQILLKKGAKPCKSNKWGCFPIHQAAFSGSKECMEIILRFGEEHGYSRQLHINFMNNGKATPLHLAVQNGDLEMIKMCLDNGAQIDPVEKGRCTAIHFAATQGATEIVKLMISSYSGSVDIVNTTDGCHETMLHRASLFDHHELADYLISVGADINKIDSEGRSPLILATASASWNIVNLLLSKGAQVDIKDNFGRNFLHLTVQQPYGLKNLRPEFMQMQQIKELVMDEDNDGCTPLHYACRQGGPGSVNNLLGFNVSIHSKSKDKKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDEDGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEVVLTIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHSTEDKSCRDYYIEYNFKYLQCPLEFTKKTPTQDVIYEPLTALNAMVQNNRIELLNHPVCKEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMAFNSTGIINETSDHSEILDTTNSYLIKTCMILVFLSSIFGYCKEAGQIFQQKRNYFMDISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQRFENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPLLSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVLMNLLIGLAVGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKSTIVYPNKPRSGGMLFHIFCFLFCTGEIRQEIPNADKSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQKMEIISETEDDDSHCSFQDRFKKEQMEQRNSRWNTVLRAVKAKTHHLEP
  
Component 2
Name:
Transient receptor potential cation channel subfamily A member 1
Synonyms:
Anktm1 | TRPA1_RAT | Trpa1
Type:
PROTEIN
Mol. Mass.:
128622.74
Organism:
Rattus norvegicus
Description:
ChEMBL_1450487
Residue:
1125
Sequence:
MKRSLRRVLRPEERKEVQGVVYRGVGKDMDCSKESFKVDIEGDMCRLEAFIKNRRKLSKYEDENLCLLHHAAAEGQVELMQLIINGSSCEALNVMDDYGNTPLHWAAEKNQVESVKFLLSQGANPNLRNRNMMAPLHIAVQGMYNEVIKVLTEHKATNINLEGENGNTALMSTCAKDNSEALQILLEKGAKLCKSNKWGDYPVHQAAFSGAKRCMELILAYGEKTGYSREAHINFVNHKKASPLHLAVQSGDLDMIKMCLDSGAHIDMMENAKCMALHFAATQGATDIVKLMISSYTGSSDIVNAVDGNQETLLHRASLFDHHDLADYLISVGADINSTDSEGRSPLILATASASWNIVNLLLSKGAKVDIKDHLGRNFLHLTVQQPYGLRNLRPEFLQMQHIKELVMDEDNDGCTPLHYACRQGAPVSVNNLLRFNVSVHSKSKDKKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDEEGNTALHFAAREGHAKAVAMLLSYNADILLNKKQASFLHIALHNKRKEVVLTTIRSKRWDECLQVFTHDSPSNRCPIMEMVEYLPECMKVLLDFCMIPSTEDKSCQDYHIEYNFKYLQCPLSMTKKVTPTQDVIYEPLTILNVMVQHNRIELLNHPVCREYLLMKWCAYGFRAHMMNLGSYCLGLIPMTLLVVKIQPGMAFNSTGIINETISTHEERINTLNSFPLKICMILVFLSSIFGYCKEVVQIFQQKRNYFLDYNNALEWVIYTTSMIFVLPLFLDIPAYMQWQCGAIAIFFYWMNFLLYLQRFENCGIFIVMLEVIFKTLLRSTGVFIFLLLAFGLSFYVLLNFQDAFSTPLLSLIQTFSMMLGDINYRDAFLEPLFRNELAYPVLTFGQLIAFTMFVPIVLMNLLIGLAVGDIAEVQKHASLKRIAMQVELHTNLEKKLPFWYLRKVDQRSTIVYPNRPRHGRMLRFFHYFLSMQETRQEAPNIDTCLEMEILKQKYRLKDLTSLLEKQHELIKLIIQKMEIISETEDEDNHCSFQDRFKKERLEQMHSKWNFVLNAVKTKTHCSISHPDI
  
Inhibitor
Name:
BDBM437851
Synonyms:
(2S)-N-[[5-bromo-2-[2- (trifluoromethyl)pyrimidin-5- yl]-4-pyridyl]methyl]-3-(4- fluorophenyl)sulfonyl-3- azabicyclo[2.1.1]hexane-2- carboxamide | US10597383, Example 14
Type:
Small organic molecule
Emp. Form.:
C23H18BrF4N5O3S
Mol. Mass.:
600.383
SMILES:
Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1Br)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-3.25,;-9.55,-2.67,;-9.34,-1.15,;-7.91,-.57,;-6.69,-1.52,;-6.91,-3.04,;-8.34,-3.62,;-5.27,-.94,;-4.69,-2.37,;-3.74,-1.15,;-5.05,.59,;-6.16,1.66,;-5.48,3.04,;-3.96,2.83,;-4.62,1.66,;-3.69,1.31,;-2.36,.54,;-2.36,-1,;-1.03,1.31,;.31,.54,;1.64,1.31,;2.98,.54,;4.31,1.31,;4.31,2.85,;2.98,3.62,;1.64,2.85,;.31,3.62,;5.64,.54,;5.64,-1,;6.98,-1.77,;8.31,-1,;8.31,.54,;6.98,1.31,;9.64,-1.77,;10.98,-1,;9.64,-3.31,;10.98,-2.54,)|
Structure:
Search PDB for entries with ligand similarity: