Reaction Details Report a problem with these data
Target
Transient receptor potential cation channel subfamily A member 1
Ligand
BDBM437892
Substrate
n/a
Meas. Tech.
FLIPR Tetra Assay
IC50
16.3±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:
BDBM437892
Synonyms:
(2S)-N-[[5-cyclopropyl-2-[2- (trifluoromethyl)pyrimidin-5- yl]-4-pyridyl]methyl]-3-(4- fluorophenyl)sulfonyl-3- azabicyclo[2.1.1]hexane-2- carboxamide | US10597383, Example 22
Type:
Small organic molecule
Emp. Form.:
C26H23F4N5O3S
Mol. Mass.:
561.551
SMILES:
Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1C1CC1)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-11.13,-3.55,;-9.66,-3.07,;-9.34,-1.57,;-7.88,-1.09,;-6.73,-2.12,;-7.05,-3.63,;-8.52,-4.1,;-5.27,-1.64,;-4.87,-3.13,;-3.73,-1.64,;-4.95,-.14,;-5.98,1.01,;-5.21,2.34,;-3.7,2.02,;-4.45,.87,;-3.54,.49,;-2.21,-.28,;-2.21,-1.82,;-.88,.49,;.46,-.28,;1.79,.49,;3.13,-.28,;4.46,.49,;4.46,2.03,;3.13,2.8,;1.79,2.03,;.46,2.8,;-.31,4.13,;-1.08,2.8,;5.79,-.28,;5.79,-1.82,;7.13,-2.59,;8.46,-1.82,;8.46,-.28,;7.13,.49,;9.79,-2.59,;11.13,-1.82,;9.79,-4.13,;11.13,-3.36,)|
Structure:
Search PDB for entries with ligand similarity: