Reaction Details Report a problem with these data
Target
Hepatitis A virus cellular receptor 2
Ligand
BDBM50579450
Substrate
n/a
Meas. Tech.
ChEMBL_2135392 (CHEMBL4845002)
Ki
2300±n/a nM
Citation
 Rietz, TA; Teuscher, KB; Mills, JJ; Gogliotti, RD; Lepovitz, LT; Scaggs, WR; Yoshida, K; Luong, K; Lee, T; Fesik, SW Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J Med Chem 64:14757-14772 (2021) [PubMed]  Article 
Target
Name:
Hepatitis A virus cellular receptor 2
Synonyms:
CD_antigen=CD366 | HAVCR2 | HAVR2_HUMAN | HAVcr-2 | Hepatitis A virus cellular receptor 2 | T-cell immunoglobulin and mucin domain-containing protein 3 | T-cell immunoglobulin mucin receptor 3 | T-cell membrane protein 3 | TIM-3 | TIM3 | TIMD-3 | TIMD3
Type:
PROTEIN
Mol. Mass.:
33391.41
Organism:
Homo sapiens
Description:
ChEMBL_119972
Residue:
301
Sequence:
MFSHLPFDCVLLLLLLLLTRSSEVEYRAEVGQNAYLPCFYTPAAPGNLVPVCWGKGACPVFECGNVVLRTDERDVNYWTSRYWLNGDFRKGDVSLTIENVTLADSGIYCCRIQIPGIMNDEKFNLKLVIKPAKVTPAPTRQRDFTAAFPRMLTTRGHGPAETQTLGSLPDINLTQISTLANELRDSRLANDLRDSGATIRIGIYIGAGICAGLALALIFGALIFKWYSHSKEKIQNLSLISLANLPPSGLANAVAEGIRSEENIYTIEENVYEVEEPNEYYCYVSSRQQPSQPLGCRFAMP
  
Inhibitor
Name:
BDBM50579450
Synonyms:
CHEMBL4876721
Type:
Small organic molecule
Emp. Form.:
C18H13ClN6O
Mol. Mass.:
364.788
SMILES:
Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1c(C)ccc2[nH]ncc12 |(14.09,-43.85,;13.41,-45.23,;11.92,-45.48,;11.7,-46.97,;10.37,-47.75,;9.03,-46.99,;7.7,-47.76,;7.7,-49.3,;6.36,-50.07,;9.03,-50.08,;10.36,-49.31,;11.7,-50.08,;13.05,-49.31,;14.39,-50.09,;13.05,-47.64,;14.1,-46.56,;6.37,-46.99,;6.37,-45.45,;7.71,-44.68,;5.04,-44.68,;3.71,-45.45,;3.71,-47,;2.58,-48.03,;3.21,-49.42,;4.73,-49.25,;5.04,-47.75,)|
Structure:
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