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BDBM615641

E3L030613
Internal ID: BDB030613
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030613/BDB030613.sdf
Basic Properties
Compound ID
E3L030613
Internal ID
BDB030613
Molecular formula
C13H17N7O
Molecular weight
287.327000
Exact mass
287.149458
XLogP
0.4627
TPSA
92.5900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
OKUPWWPBALOJLU-JZYVYDRUSA-N
SMILES
CC(C)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3c2nnn[nH]2)c1
Aliases
BDBM615641 (preferred) BDBM615641 (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:BDBM615641 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615641 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3c2nnn[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030613/BDB030613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030613/BDB030613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030613/BDB030613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030613/BDB030613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030613/BDB030613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615641 IC50 10 nM Very high DOI: 10.7270/Q2639TWH 1