Reaction Details Report a problem with these data
Target
Transient receptor potential cation channel subfamily A member 1
Ligand
BDBM437955
Substrate
n/a
Meas. Tech.
FLIPR Tetra Assay
IC50
3.55±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:
BDBM437955
Synonyms:
(2S)-N-[[2-cyclopropyl-6-[2- (trifluoromethyl)pyrimidin-5- yl]-4-pyridyl]methyl]-3-(4- fluorophenyl)sulfonyl-3- azabicyclo[2.1.1]hexane-2- carboxamide | US10597383, Example 33
Type:
Small organic molecule
Emp. Form.:
C26H23F4N5O3S
Mol. Mass.:
561.551
SMILES:
Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(nc(c1)-c1cnc(nc1)C(F)(F)F)C1CC1 |r,wU:15.18,(-10.63,-5.35,;-9.29,-4.58,;-9.29,-3.04,;-7.96,-2.27,;-6.62,-3.04,;-6.62,-4.58,;-7.96,-5.35,;-5.29,-2.27,;-4.52,-3.61,;-3.75,-2.27,;-5.29,-.73,;-6.54,.17,;-6.06,1.64,;-4.52,1.64,;-5,.17,;-4.04,.17,;-2.71,-.6,;-2.71,-2.14,;-1.38,.17,;-.04,-.6,;1.29,.17,;1.29,1.71,;2.62,2.48,;3.96,1.71,;3.96,.17,;2.62,-.6,;5.29,-.6,;5.29,-2.14,;6.62,-2.91,;7.96,-2.14,;7.96,-.6,;6.62,.17,;9.29,-2.91,;10.06,-1.58,;8.52,-4.24,;10.63,-3.68,;2.62,4.02,;3.39,5.35,;1.85,5.35,)|
Structure:
Search PDB for entries with ligand similarity: