Reaction Details Report a problem with these data
Target
Transient receptor potential cation channel subfamily A member 1
Ligand
BDBM437925
Substrate
n/a
Meas. Tech.
FLIPR Tetra Assay
IC50
1.18±n/a nM
Citation
 Verma, V; Shore, D; Volgraf, M; Estrada, AA; Lyssikatos, 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:
BDBM437925
Synonyms:
(2S)-3-(4- fluorophenyl)sulfonyl-N-[[2- (trifluoromethyl)-6-[2- (trifluoromethyl)pyrimidin-5- yl]pyrimidin-4-yl]methyl]-3- azabicyclo[2.1.1]hexane-2- carboxamide | US10597383, Example 30
Type:
Small organic molecule
Emp. Form.:
C23H17F7N6O3S
Mol. Mass.:
590.473
SMILES:
Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(nc(n1)C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.63,-5.46,;-9.29,-4.69,;-9.29,-3.15,;-7.96,-2.38,;-6.62,-3.15,;-6.62,-4.69,;-7.96,-5.46,;-5.29,-2.38,;-4.52,-3.71,;-3.75,-2.38,;-5.29,-.84,;-6.54,.07,;-6.06,1.53,;-4.52,1.53,;-5,.07,;-4.04,.07,;-2.71,-.7,;-2.71,-2.24,;-1.38,.07,;-.04,-.7,;1.29,.07,;2.62,-.7,;3.96,.07,;3.96,1.61,;2.62,2.38,;1.29,1.61,;2.62,3.92,;2.62,5.46,;4.16,3.92,;1.08,3.92,;5.29,-.7,;5.29,-2.24,;6.62,-3.01,;7.96,-2.24,;7.96,-.7,;6.62,.07,;9.29,-3.01,;10.06,-1.68,;8.52,-4.35,;10.63,-3.78,)|
Structure:
Search PDB for entries with ligand similarity: