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BDBM192243

E3L008089
Internal ID: BDB008089
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008089/BDB008089.sdf
Basic Properties
Compound ID
E3L008089
Internal ID
BDB008089
Molecular formula
C24H26ClN3O3
Molecular weight
439.943000
Exact mass
439.166269
XLogP
4.7993
TPSA
94.2200
HBA / HBD
3 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
XDUGSDDMLYOUOG-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCc1ccccc1)C(=O)NC1CCCCC1
Aliases
BDBM192243 (preferred) 3-(1-(benzylamino)-2-(cyclohexylamino)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192243 (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:BDBM192243 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192243 Open - 10.7270/Q2DR2T9N
PubChem CID56942534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(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/BDB008089/BDB008089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008089/BDB008089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008089/BDB008089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008089/BDB008089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008089/BDB008089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192243 Ki 900 nM Moderate DOI: 10.7270/Q2DR2T9N 1