Reaction Details  Report a problem with these data
Target
Lysine-specific histone demethylase 1A/REST corepressor 1
Ligand
BDBM50236460
Substrate
n/a
Meas. Tech.
ChEMBL_1659178 (CHEMBL4008790)
IC50
121±n/a nM
Citation
 Vianello, P; Sartori, L; Amigoni, F; Cappa, A; Fagá, G; Fattori, R; Legnaghi, E; Ciossani, G; Mattevi, A; Meroni, G; Moretti, L; Cecatiello, V; Pasqualato, S; Romussi, A; Thaler, F; Trifiró, P; Villa, M; Botrugno, OA; Dessanti, P; Minucci, S; Vultaggio, S; Zagarrí, E; Varasi, M; Mercurio, C Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship. J Med Chem 60:1693-1715 (2017) [PubMed]  Article
Target
Name:
Lysine-specific histone demethylase 1A/REST corepressor 1
Synonyms:
LSD1/CoREST complex
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1659159
Components:
This complex has 2 components.
Component 1
Name:
Lysine-specific histone demethylase 1A
Synonyms:
AOF2 | BRAF35-HDAC complex protein BHC110 | Flavin-containing amine oxidase domain-containing protein 2 | KDM1 | KDM1A | KDM1A_HUMAN | KIAA0601 | LSD1 | Lysine-specific demethylase 1 (LSD1) | Lysine-specific histone demethylase 1 | Lysine-specific histone demethylase 1 (LSD1)
Type:
Enzyme
Mol. Mass.:
92901.01
Organism:
Homo sapiens (Human)
Description:
O60341
Residue:
852
Sequence:
MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM
  
Component 2
Name:
REST corepressor 1
Synonyms:
KIAA0071 | Protein CoREST | RCOR | RCOR1 | RCOR1_HUMAN | REST corepressor 1
Type:
PROTEIN
Mol. Mass.:
53329.34
Organism:
Homo sapiens (Human)
Description:
ChEMBL_108118
Residue:
485
Sequence:
MPAMVEKGPEVSGKRRGRNNAAASASAAAASAAASAACASPAATAASGAAASSASAAAASAAAAPNNGQNKSLAAAAPNGNSSSNSWEEGSSGSSSDEEHGGGGMRVGPQYQAVVPDFDPAKLARRSQERDNLGMLVWSPNQNLSEAKLDEYIAIAKEKHGYNMEQALGMLFWHKHNIEKSLADLPNFTPFPDEWTVEDKVLFEQAFSFHGKTFHRIQQMLPDKSIASLVKFYYSWKKTRTKTSVMDRHARKQKREREESEDELEEANGNNPIDIEVDQNKESKKEVPPTETVPQVKKEKHSTQAKNRAKRKPPKGMFLSQEDVEAVSANATAATTVLRQLDMELVSVKRQIQNIKQTNSALKEKLDGGIEPYRLPEVIQKCNARWTTEEQLLAVQAIRKYGRDFQAISDVIGNKSVVQVKNFFVNYRRRFNIDEVLQEWEAEHGKEETNGPSNQKPVKSPDNSIKMPEEEDEAPVLDVRYASAS
  
Inhibitor
Name:
BDBM50236460
Synonyms:
CHEMBL4084510
Type:
Small organic molecule
Emp. Form.:
C27H29N3O3S
Mol. Mass.:
475.602
SMILES:
Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(O[C@@H]2CC[C@H](N)CC2)cc1 |r,wU:25.27,28.31,(14.53,-17.47,;14.07,-18.95,;14.98,-20.18,;14.08,-21.43,;12.62,-20.96,;11.16,-21.45,;10.24,-20.21,;11.14,-18.95,;12.6,-19.42,;16.52,-20.17,;17.3,-21.5,;17.29,-18.83,;18.83,-18.83,;19.6,-20.16,;21.14,-20.15,;21.91,-18.81,;21.13,-17.48,;19.59,-17.49,;18.81,-16.16,;19.57,-14.82,;21.11,-14.81,;21.88,-13.48,;23.42,-13.47,;24.19,-14.8,;25.73,-14.79,;26.5,-13.45,;28.04,-13.44,;28.8,-12.1,;28.02,-10.77,;28.78,-9.43,;26.48,-10.78,;25.72,-12.12,;23.43,-16.13,;21.89,-16.14,)|
Structure:
Search PDB for entries with ligand similarity: