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BDBM50440599

E3L056291
Internal ID: BDB056291
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q96T88 Dock with Q9BUL5
Structure
/e3_file/ligand_db/generated/BDB056291/BDB056291.sdf
Basic Properties
Compound ID
E3L056291
Internal ID
BDB056291
Molecular formula
C25H38N4O
Molecular weight
410.606000
Exact mass
410.304562
XLogP
3.4516
TPSA
30.0300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
QVFQGWUDJLAMFR-UHFFFAOYSA-N
SMILES
O=C(c1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
Aliases
BDBM50440599 (preferred) (4-Pyrrolidin-1-ylpiperidin-1-yl)-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methanone (source_name) BDBM50440599 (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:BDBM50440599 medium
; target=Lysine-specific demethylase 5A
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50440599 medium
; target=E3 ubiquitin-protein ligase UHRF1
Q9BUL5 PHF23
PHD finger protein 23 (PDH-containing protein JUNE-1)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50440599 medium
; target=PHD finger protein 23
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440599 Open - 10.1021/jm400919p PMID: 24040942
PubChem CID73334157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056291/BDB056291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056291/BDB056291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056291/BDB056291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056291/BDB056291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056291/BDB056291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50440599 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50440599 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1
PHD finger protein 23
Q9BUL5
E3 ligase component 		BindingDB:BDBM50440599 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1