< Back to small molecule database

BDBM50282115

E3L050909
Internal ID: BDB050909
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB050909/BDB050909.sdf
Basic Properties
Compound ID
E3L050909
Internal ID
BDB050909
Molecular formula
C87H137N26O26S+
Molecular weight
1995.276000
Exact mass
1993.991256
XLogP
-8.4245
TPSA
855.6000
HBA / HBD
29 / 33
Rotatable bonds
61
Heavy atoms / rings
140 / 4
Activity summary
Kd unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
HDUFEAROPVQRMB-WITLFUPKSA-O
SMILES
C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
Aliases
BDBM50282115 (preferred) BDBM50282115 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282115 medium
; target=Lysine-specific demethylase 5A
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282115 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282115 Open - 10.1016/j.ejmech.2017.04.047 PMID: 28478342
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050909/BDB050909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050909/BDB050909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050909/BDB050909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050909/BDB050909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050909/BDB050909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50282115 Kd 20000 nM Low DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50282115 Kd 800 nM Moderate DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1