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BDBM50266885

E3L050405
Internal ID: BDB050405
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050405/BDB050405.sdf
Basic Properties
Compound ID
E3L050405
Internal ID
BDB050405
Molecular formula
C31H27Cl2FN4O3
Molecular weight
593.486000
Exact mass
592.144424
XLogP
6.6816
TPSA
72.3800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
NARYQSBNVNMWTO-UHFFFAOYSA-N
SMILES
O=C(OCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50266885 (preferred) 2-morpholin-4-ylethyl 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carboxylate (source_name) BDBM50266885 (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:BDBM50266885 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266885 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266885 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137650518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050405/BDB050405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050405/BDB050405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050405/BDB050405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050405/BDB050405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050405/BDB050405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266885 Ki 17 nM High DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50266885 Ki 40200 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1