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BDBM50594967

E3L062254
Internal ID: BDB062254
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB062254/BDB062254.sdf
Basic Properties
Compound ID
E3L062254
Internal ID
BDB062254
Molecular formula
C20H22N2O7
Molecular weight
402.403000
Exact mass
402.142701
XLogP
0.6744
TPSA
134.9400
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
MCVZDCFVPSXAAF-LLVKDONJSA-N
SMILES
Cc1cc(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)c2c3c(c(=O)oc2c1)CCC3
Aliases
BDBM50594967 (preferred) 2-[[2-[[(2R)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoyl]amino]acetyl]amino]acetic acid (source_name) BDBM50594967 (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:BDBM50594967 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594967 Open - 10.7270/Q28W3J9V PMID: 35101649
PubChem CID1796097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)c2c3c(c(=O)oc2c1)CCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062254/BDB062254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062254/BDB062254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062254/BDB062254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062254/BDB062254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062254/BDB062254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50594967 IC50 24 nM High DOI: 10.7270/Q28W3J9V
PMID: 35101649 		1