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BDBM50266884

E3L050404
Internal ID: BDB050404
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050404/BDB050404.sdf
Basic Properties
Compound ID
E3L050404
Internal ID
BDB050404
Molecular formula
C34H32Cl2FN5O2
Molecular weight
632.567000
Exact mass
631.191709
XLogP
7.1294
TPSA
66.3900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
Ki unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
WRMRJBLEOQAWDK-UHFFFAOYSA-N
SMILES
O=C(c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1
Aliases
BDBM50266884 (preferred) [6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indol-2-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (source_name) BDBM50266884 (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:BDBM50266884 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266884 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266884 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137645614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050404/BDB050404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050404/BDB050404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050404/BDB050404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050404/BDB050404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050404/BDB050404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266884 Ki 8 nM Very high DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50266884 Ki 35300 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1