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BDBM50266898

E3L050410
Internal ID: BDB050410
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050410/BDB050410.sdf
Basic Properties
Compound ID
E3L050410
Internal ID
BDB050410
Molecular formula
C33H29Cl2FN4O3
Molecular weight
619.524000
Exact mass
618.160074
XLogP
7.6079
TPSA
80.2200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
Ki unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
WTLDZEUFKXXDSA-UHFFFAOYSA-N
SMILES
CCOC(=O)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)CC1
Aliases
BDBM50266898 (preferred) ethyl 1-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]piperidine-4-carboxylate (source_name) BDBM50266898 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266898 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266898 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137655568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050410/BDB050410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050410/BDB050410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050410/BDB050410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050410/BDB050410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050410/BDB050410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266898 Ki 38 nM High DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1