Reaction Details Report a problem with these data
Target
Retinoic acid receptor RXR-alpha/alpha
Ligand
BDBM50178953
Substrate
n/a
Meas. Tech.
ChEMBL_1582203 (CHEMBL3817429)
Ki
1.8±n/a nM
Citation
 Hughes, NE; Bleisch, TJ; Jones, SA; Richardson, TI; Doti, RA; Wang, Y; Stout, SL; Durst, GL; Chambers, MG; Oskins, JL; Lin, C; Adams, LA; Page, TJ; Barr, RJ; Zink, RW; Osborne, H; Montrose-Rafizadeh, C; Norman, BH Identification of potent and selective retinoic acid receptor gamma (RAR¿) antagonists for the treatment of osteoarthritis pain using structure based drug design. Bioorg Med Chem Lett 26:3274-3277 (2016) [PubMed]  Article 
Target
Name:
Retinoic acid receptor RXR-alpha/alpha
Synonyms:
Retinoic acid receptor alpha/Retinoid X receptor alpha
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1582203
Components:
This complex has 2 components.
Component 1
Name:
Retinoic acid receptor alpha
Synonyms:
NR1B1 | Nuclear receptor subfamily 1 group B member 1 | RAR-alpha | RARA | RARA_HUMAN | Retinoic acid receptor alpha | Retinoic acid receptor alpha/Retinoid X receptor alpha | Retinoid X receptor gamma/retinoic acid receptor alpha | Retinoid receptor
Type:
PROTEIN
Mol. Mass.:
50778.87
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1466191
Residue:
462
Sequence:
MASNSSSCPTPGGGHLNGYPVPPYAFFFPPMLGGLSPPGALTTLQHQLPVSGYSTPSPATIETQSSSSEEIVPSPPSPPPLPRIYKPCFVCQDKSSGYHYGVSACEGCKGFFRRSIQKNMVYTCHRDKNCIINKVTRNRCQYCRLQKCFEVGMSKESVRNDRNKKKKEVPKPECSESYTLTPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLENSEGLDTLSGQPGGGGRDGGGLAPPPGSCSPSLSPSSNRSSPATHSP
  
Component 2
Name:
Retinoic acid receptor RXR-alpha
Synonyms:
NR2B1 | Nuclear receptor subfamily 2 group B member 1 | Nuclear receptor subfamily 4 group A member 2 | Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha | RXRA | RXRA_HUMAN | Retinoic acid receptor RXR-alpha/gamma | Retinoid X receptor alpha | Retinoid receptor
Type:
PROTEIN
Mol. Mass.:
50820.38
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1456363
Residue:
462
Sequence:
MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPINGMGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVPAHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT
  
Inhibitor
Name:
BDBM50178953
Synonyms:
CHEMBL3815166
Type:
Small organic molecule
Emp. Form.:
C27H26N2O4S
Mol. Mass.:
474.571
SMILES:
CC(C)(C)c1cccc(c1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)-c1ccc(cc1)C(O)=O
Structure:
Search PDB for entries with ligand similarity: