< Back to small molecule database

BDBM50571297

E3L060903
Internal ID: BDB060903
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB060903/BDB060903.sdf
Basic Properties
Compound ID
E3L060903
Internal ID
BDB060903
Molecular formula
C20H26N4O
Molecular weight
338.455000
Exact mass
338.210661
XLogP
2.1688
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 428.00000000 nM
1 activity record(s) imported
InChIKey
PUACXQJMNIDQMB-JKSUJKDBSA-N
SMILES
CN1C[C@H](Nc2nc3c(c(=O)n2C)CCC3)C[C@H](c2ccccc2)C1
Aliases
BDBM50571297 (preferred) 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (source_name) BDBM50571297 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50571297 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571297 Open - 10.1016/j.bmcl.2021.128208 PMID: 34146702
PubChem CID156619932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H](Nc2nc3c(c(=O)n2C)CCC3)C[C@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060903/BDB060903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060903/BDB060903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060903/BDB060903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060903/BDB060903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060903/BDB060903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50571297 Kd 428 nM Moderate DOI: 10.1016/j.bmcl.2021.128208
PMID: 34146702 		1