< Back to small molecule database

BDBM50609284

E3L063027
Internal ID: BDB063027
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB063027/BDB063027.sdf
Basic Properties
Compound ID
E3L063027
Internal ID
BDB063027
Molecular formula
C19H22N2O7
Molecular weight
390.392000
Exact mass
390.142701
XLogP
-1.4449
TPSA
134.9400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
FCSFQXYKHFZUTC-YOEHMKRZSA-N
SMILES
C=C/C(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)=c1/c2c(c(=O)oc1=C)CCC2
Aliases
BDBM50609284 (preferred) 2-[[2-[[(2R)-2-[(1E)-1-(3-methylidene-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-4-ylidene)prop-2-enoxy]propanoyl]amino]acetyl]amino]acetic acid (source_name) BDBM50609284 (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:BDBM50609284 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609284 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609284 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171346285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C/C(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)=c1/c2c(c(=O)oc1=C)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063027/BDB063027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063027/BDB063027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063027/BDB063027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063027/BDB063027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063027/BDB063027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609284 IC50 24 nM High DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50609284 IC50 6030 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1