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BDBM192174

E3L008032
Internal ID: BDB008032
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008032/BDB008032.sdf
Basic Properties
Compound ID
E3L008032
Internal ID
BDB008032
Molecular formula
C26H28ClN3O4
Molecular weight
481.980000
Exact mass
481.176834
XLogP
5.0582
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
IADNPNQOGOHMQL-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM192174 (preferred) 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192174 (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:BDBM192174 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192174 Open - 10.7270/Q2DR2T9N
PubChem CID56940795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008032/BDB008032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008032/BDB008032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008032/BDB008032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008032/BDB008032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008032/BDB008032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192174 Ki 1600 nM Low DOI: 10.7270/Q2DR2T9N 1