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BDBM50266881

E3L050401
Internal ID: BDB050401
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050401/BDB050401.sdf
Basic Properties
Compound ID
E3L050401
Internal ID
BDB050401
Molecular formula
C31H30Cl2FN5O
Molecular weight
578.519000
Exact mass
577.181144
XLogP
7.2642
TPSA
65.9500
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 656.00000000 nM
2 activity record(s) imported
InChIKey
QZFQCRCJNWSXST-UHFFFAOYSA-N
SMILES
CCN(CC)CCNC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50266881 (preferred) 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(diethylamino)ethyl]-1H-indole-2-carboxamide (source_name) BDBM50266881 (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:BDBM50266881 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266881 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266881 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137654973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCNC(=O)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/BDB050401/BDB050401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050401/BDB050401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050401/BDB050401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050401/BDB050401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050401/BDB050401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266881 Ki 656 nM Moderate DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50266881 Ki 27400 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1