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BDBM50403368

E3L055195
Internal ID: BDB055195
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055195/BDB055195.sdf
Basic Properties
Compound ID
E3L055195
Internal ID
BDB055195
Molecular formula
C24H26ClN3O2
Molecular weight
423.944000
Exact mass
423.171355
XLogP
4.9126
TPSA
65.2000
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
CRTGTKRROZUQTQ-UHFFFAOYSA-N
SMILES
O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1cc2ccccc2[nH]1)NC1CCCCC1
Aliases
BDBM50403368 (preferred) N-[(4-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-2-oxoethyl]-1H-indole-2-carboxamide (source_name) BDBM50403368 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403368 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403368 Open - 10.7270/Q2DV1Q2X PMID: 34286973
PubChem CID102361053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1cc2ccccc2[nH]1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055195/BDB055195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055195/BDB055195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055195/BDB055195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055195/BDB055195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055195/BDB055195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403368 Ki 54000 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403368 Ki 5500 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1