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BDBM192244

E3L008090
Internal ID: BDB008090
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008090/BDB008090.sdf
Basic Properties
Compound ID
E3L008090
Internal ID
BDB008090
Molecular formula
C22H23Cl2N3O3
Molecular weight
448.350000
Exact mass
447.111647
XLogP
4.9185
TPSA
94.2200
HBA / HBD
3 / 4
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
DDXQPBIVXUVPLH-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(NCc1ccc(Cl)cc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM192244 (preferred) 3-(2-(tert-butylamino)-1-(4-chlorobenzylamino)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192244 (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:BDBM192244 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192244 Open - 10.7270/Q2DR2T9N
PubChem CID56941080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(NCc1ccc(Cl)cc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008090/BDB008090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008090/BDB008090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008090/BDB008090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008090/BDB008090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008090/BDB008090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192244 Ki 700 nM Moderate DOI: 10.7270/Q2DR2T9N 1