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Target
Spike glycoprotein
Ligand
BDBM50596580
Substrate
n/a
Meas. Tech.
ChEMBL_2220714 (CHEMBL5134048)
Kd
91700±n/a nM
Citation
 Hou, B; Zhang, YM; Liao, HY; Fu, LF; Li, DD; Zhao, X; Qi, JX; Yang, W; Xiao, GF; Yang, L; Zuo, ZY; Wang, L; Zhang, XL; Bai, F; Yang, L; Gao, GF; Song, H; Hu, JM; Shang, WJ; Zhou, J Target-Based Virtual Screening and LC/MS-Guided Isolation Procedure for Identifying Phloroglucinol-Terpenoid Inhibitors of SARS-CoV-2. J Nat Prod 85:327-336 (2022) [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:
BDBM50596580
Synonyms:
CHEMBL5173280
Type:
Small organic molecule
Emp. Form.:
C42H56O10
Mol. Mass.:
720.888
SMILES:
[H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O |r,t:26|
Structure:
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