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BDBM50440590

E3L056282
Internal ID: BDB056282
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q96T88 Dock with Q9BUL5
Structure
/e3_file/ligand_db/generated/BDB056282/BDB056282.sdf
Basic Properties
Compound ID
E3L056282
Internal ID
BDB056282
Molecular formula
C27H40N4O2
Molecular weight
452.643000
Exact mass
452.315127
XLogP
3.2388
TPSA
55.8900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
HBENUOUZAKVLTQ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1
Aliases
BDBM50440590 (preferred) (4-Piperidin-4-ylpiperidin-1-yl)-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methanone (source_name) BDBM50440590 (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:BDBM50440590 medium
; target=Lysine-specific demethylase 5A
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50440590 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:BDBM50440590 medium
; target=PHD finger protein 23
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440590 Open - 10.1021/jm400919p PMID: 24040942
PubChem CID73334265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056282/BDB056282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056282/BDB056282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056282/BDB056282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056282/BDB056282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056282/BDB056282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50440590 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50440590 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1
PHD finger protein 23
Q9BUL5
E3 ligase component 		BindingDB:BDBM50440590 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1