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BDBM50440613

E3L056305
Internal ID: BDB056305
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q96T88 Dock with Q9BUL5
Structure
/e3_file/ligand_db/generated/BDB056305/BDB056305.sdf
Basic Properties
Compound ID
E3L056305
Internal ID
BDB056305
Molecular formula
C33H45N5O2
Molecular weight
543.756000
Exact mass
543.357326
XLogP
4.6995
TPSA
59.1300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
OVRNYUBVMFXXBA-UHFFFAOYSA-N
SMILES
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
Aliases
BDBM50440613 (preferred) [3-(Benzylamino)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (source_name) BDBM50440613 (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:BDBM50440613 medium
; target=Lysine-specific demethylase 5A
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50440613 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:BDBM50440613 medium
; target=PHD finger protein 23
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50440613 Open - 10.1021/jm400919p PMID: 24040942
PubChem CID73333128 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)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056305/BDB056305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056305/BDB056305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056305/BDB056305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056305/BDB056305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056305/BDB056305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50440613 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50440613 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1
PHD finger protein 23
Q9BUL5
E3 ligase component 		BindingDB:BDBM50440613 IC50 >10000 nM Low DOI: 10.1021/jm400919p
PMID: 24040942 		1