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BDBM31202

E3L001335
Internal ID: BDB001335
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001335/BDB001335.sdf
Basic Properties
Compound ID
E3L001335
Internal ID
BDB001335
Molecular formula
C29H35Cl2FN4O3
Molecular weight
577.528000
Exact mass
576.207025
XLogP
4.3312
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 1.70000000 nM
3 activity record(s) imported
InChIKey
YTBYOWZWBDYLQF-BGLPIVGWSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM31202 (preferred) BDBM31202 (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:BDBM31202 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31202 Open - 10.1021/jm051122a; 10.1021/jm901400z PMID: 16759082; 19928922
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001335/BDB001335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001335/BDB001335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001335/BDB001335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001335/BDB001335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001335/BDB001335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31202 IC50 28 nM High DOI: 10.1021/jm901400z
PMID: 19928922 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31202 Ki 1.7 nM Very high DOI: 10.1021/jm901400z
PMID: 19928922 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31202 Ki 3 nM Very high DOI: 10.1021/jm051122a
PMID: 16759082 		1