Reaction Details Report a problem with these data
Target
Spike glycoprotein
Ligand
BDBM50568791
Substrate
n/a
Meas. Tech.
ChEMBL_2106818 (CHEMBL4815493)
IC50
170±n/a nM
Citation
 Li, YT; Yang, C; Wu, Y; Lv, JJ; Feng, X; Tian, X; Zhou, Z; Pan, X; Liu, S; Tian, LW Axial Chiral Binaphthoquinone and Perylenequinones from the Stromata of  J Nat Prod 84:436-443 (2021) [PubMed]  Article 
Target
Name:
Spike glycoprotein
Synonyms:
E2 | Peplomer protein | S | S glycoprotein | SPIKE_SARS2
Type:
Protein
Mol. Mass.:
141178.35
Organism:
2019-nCoV
Description:
P0DTC2
Residue:
1273
Sequence:
MFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVSGTNGTKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHKNNKSWMESEFRVYSSANNCTFEYVSQPFLMDLEGKQGNFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSYLTPGDSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICASYQTQTNSPRRARSVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSFIEDLLFNKVTLADAGFIKQYGDCLGDIAARDLICAQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDKVEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPELDSFKEELDKYFKNHTSPDVDLGDISGINASVVNIQKEIDRLNEVAKNLNESLIDLQELGKYEQYIKWPWYIWLGFIAGLIAIVMVTIMLCCMTSCCSCLKGCCSCGSCCKFDEDDSEPVLKGVKLHYT
  
Inhibitor
Name:
BDBM50568791
Synonyms:
CHEMBL4861894
Type:
Small organic molecule
Emp. Form.:
C30H26O12
Mol. Mass.:
578.5202
SMILES:
COC1=C(CC(C)=O)C(=O)c2c(C1=O)c(O)cc(OC)c2-c1c(OC)cc(O)c2C(=O)C(OC)=C(CC(C)=O)C(=O)c12 |c:2,t:35,(26.68,-5.79,;26.67,-7.34,;25.34,-8.11,;25.33,-9.65,;26.66,-10.42,;28,-9.66,;29.34,-10.43,;28.01,-8.11,;24,-10.41,;23.99,-11.95,;22.67,-9.64,;22.67,-8.1,;24,-7.32,;24.01,-5.78,;21.33,-7.33,;21.33,-5.78,;19.99,-8.11,;20,-9.65,;18.67,-10.43,;17.33,-9.67,;21.34,-10.41,;21.34,-11.95,;22.67,-12.71,;24.16,-13.11,;24.56,-14.6,;22.68,-14.26,;21.34,-15.02,;21.34,-16.57,;20.01,-14.26,;18.68,-15.02,;18.69,-16.57,;17.35,-14.26,;16.02,-15.03,;16.02,-16.58,;17.35,-12.72,;16.02,-11.95,;14.68,-12.73,;13.34,-11.96,;14.69,-14.27,;18.68,-11.94,;19.44,-10.6,;20.02,-12.72,)|
Structure:
Search PDB for entries with ligand similarity: