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BDBM608097

E3L030266
Internal ID: BDB030266
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030266/BDB030266.sdf
Basic Properties
Compound ID
E3L030266
Internal ID
BDB030266
Molecular formula
C21H23N5O2
Molecular weight
377.448000
Exact mass
377.185175
XLogP
3.3052
TPSA
87.9100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
FOLPGDAZHYYGCR-UHFFFAOYSA-N
SMILES
Cc1onc(C23CC2CN(C(=O)c2cc(C(C)C)[nH]n2)C3)c1-c1ccccn1
Aliases
BDBM608097 (preferred) [1-(5-methyl-4-pyridin-2-yl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (source_name) BDBM608097 (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:BDBM608097 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608097 Open - 10.7270/Q2QJ7NC3
PubChem CID177667902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1onc(C23CC2CN(C(=O)c2cc(C(C)C)[nH]n2)C3)c1-c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030266/BDB030266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030266/BDB030266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030266/BDB030266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030266/BDB030266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030266/BDB030266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608097 IC50 40 nM High DOI: 10.7270/Q2QJ7NC3 1