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BDBM615661

E3L030629
Internal ID: BDB030629
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030629/BDB030629.sdf
Basic Properties
Compound ID
E3L030629
Internal ID
BDB030629
Molecular formula
C15H19N5O2
Molecular weight
301.350000
Exact mass
301.153875
XLogP
1.7101
TPSA
87.9100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
CYFAMTDXPAULQB-IWIIMEHWSA-N
SMILES
Cc1nnc([C@H]2[C@@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]32)o1
Aliases
BDBM615661 (preferred) BDBM615661 (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:BDBM615661 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615661 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc([C@H]2[C@@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]32)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030629/BDB030629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030629/BDB030629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030629/BDB030629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030629/BDB030629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030629/BDB030629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615661 IC50 300 nM Moderate DOI: 10.7270/Q2639TWH 1