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BDBM192242

E3L008088
Internal ID: BDB008088
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008088/BDB008088.sdf
Basic Properties
Compound ID
E3L008088
Internal ID
BDB008088
Molecular formula
C26H30ClN3O3
Molecular weight
467.997000
Exact mass
467.197569
XLogP
5.2778
TPSA
83.2200
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
RLBMFFMCMZEVKG-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCc1ccccc1)C(=O)NC1CCCCC1
Aliases
BDBM192242 (preferred) ethyl 3-(1-(benzylamino)-2-(cyclohexylamino)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192242 (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:BDBM192242 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192242 Open - 10.7270/Q2DR2T9N
PubChem CID56942533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCc1ccccc1)C(=O)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008088/BDB008088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008088/BDB008088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008088/BDB008088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008088/BDB008088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008088/BDB008088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192242 Ki 12000 nM Low DOI: 10.7270/Q2DR2T9N 1