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BDBM50403529

E3L055204
Internal ID: BDB055204
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB055204/BDB055204.sdf
Basic Properties
Compound ID
E3L055204
Internal ID
BDB055204
Molecular formula
C38H42Cl2N6O
Molecular weight
669.701000
Exact mass
668.279715
XLogP
8.2946
TPSA
69.1900
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
UYMQKAVXRHKUHA-SANMLTNESA-N
SMILES
C[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCCN2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12
Aliases
BDBM50403529 (preferred) 6-chloro-3-[3-[(1S)-1-(3-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1H-indole-2-carboxamide (source_name) BDBM50403529 (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:BDBM50403529 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403529 Open - 10.7270/Q2DV1Q2X PMID: 34286973
PubChem CID171358691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)NCCN2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055204/BDB055204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055204/BDB055204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055204/BDB055204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055204/BDB055204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055204/BDB055204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403529 IC50 145 nM Moderate DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1