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BDBM192182

E3L008039
Internal ID: BDB008039
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008039/BDB008039.sdf
Basic Properties
Compound ID
E3L008039
Internal ID
BDB008039
Molecular formula
C24H25Cl2N3O4
Molecular weight
490.387000
Exact mass
489.122212
XLogP
5.3483
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
Ki unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
LESBXVVZIAYRLW-ILRUXTBWSA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N(C=O)C(C(=O)NC(C)(C)C)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM192182 (preferred) 3-[2-(tert-butylamino)-1-[[(1R)-1-(4-chlorophenyl)ethyl]-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192182 (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:BDBM192182 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192182 Open - 10.7270/Q2DR2T9N
PubChem CID56941235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1)N(C=O)C(C(=O)NC(C)(C)C)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008039/BDB008039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008039/BDB008039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008039/BDB008039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008039/BDB008039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008039/BDB008039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192182 Ki 900 nM Moderate DOI: 10.7270/Q2DR2T9N 1