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BDBM50646922

E3L065160
Internal ID: BDB065160
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB065160/BDB065160.sdf
Basic Properties
Compound ID
E3L065160
Internal ID
BDB065160
Molecular formula
C29H29Cl2N5O3
Molecular weight
566.489000
Exact mass
565.164745
XLogP
5.4594
TPSA
100.2600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
MPTNLLAKODQHMZ-RRPNLBNLSA-N
SMILES
CC(C)Oc1cc(N)ccc1C1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
Aliases
BDBM50646922 (preferred) 4-[(4S,5R)-2-(4-amino-2-propan-2-yloxyphenyl)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (source_name) BDBM50646922 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646922 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646922 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID177378245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cc(N)ccc1C1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065160/BDB065160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065160/BDB065160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065160/BDB065160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065160/BDB065160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065160/BDB065160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646922 Kd 600 nM Moderate DOI: 10.7270/Q2TF032P
PMID: 39185935 		1