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BDBM43450

E3L002243
Internal ID: BDB002243
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002243/BDB002243.sdf
Basic Properties
Compound ID
E3L002243
Internal ID
BDB002243
Molecular formula
C25H31ClN4O2
Molecular weight
455.002000
Exact mass
454.213554
XLogP
5.0951
TPSA
75.1900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 12660.00000000 nM
1 activity record(s) imported
InChIKey
CMIUDBSUFRSZNC-UHFFFAOYSA-N
SMILES
O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1
Aliases
BDBM43450 (preferred) 6-chloro-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyridine-3-carboxamide (source_name) BDBM43450 (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:BDBM43450 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43450 Open - 10.7270/Q21J984Z
PubChem CID3231070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002243/BDB002243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002243/BDB002243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002243/BDB002243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002243/BDB002243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002243/BDB002243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43450 EC50 12660 nM Low DOI: 10.7270/Q21J984Z 1