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BDBM50266879

E3L050399
Internal ID: BDB050399
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050399/BDB050399.sdf
Basic Properties
Compound ID
E3L050399
Internal ID
BDB050399
Molecular formula
C33H23Cl2FN4O3
Molecular weight
613.476000
Exact mass
612.113124
XLogP
7.8208
TPSA
100.0100
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
Ki unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
GXZQCNPQFJYAAT-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(CNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)cc1
Aliases
BDBM50266879 (preferred) 4-[[[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]amino]methyl]benzoic acid (source_name) BDBM50266879 (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:BDBM50266879 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266879 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266879 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137639153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(CNC(=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/BDB050399/BDB050399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050399/BDB050399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050399/BDB050399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050399/BDB050399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050399/BDB050399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266879 Ki 23 nM High DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50266879 Ki 14700 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1