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BDBM50266880

E3L050400
Internal ID: BDB050400
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050400/BDB050400.sdf
Basic Properties
Compound ID
E3L050400
Internal ID
BDB050400
Molecular formula
C35H36Cl2FN5O3
Molecular weight
664.609000
Exact mass
663.217924
XLogP
8.4601
TPSA
115.0300
HBA / HBD
5 / 3
Rotatable bonds
15
Heavy atoms / rings
46 / 5
Activity summary
Ki unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
IOTOJMCWWZHEMH-UHFFFAOYSA-N
SMILES
NNC(=O)CCCCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50266880 (preferred) (10-hydrazinyl-10-oxodecyl) 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carboxylate (source_name) BDBM50266880 (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:BDBM50266880 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266880 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137629599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNC(=O)CCCCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050400/BDB050400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050400/BDB050400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050400/BDB050400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050400/BDB050400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050400/BDB050400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266880 Ki 98 nM High DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1