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BDBM254013

E3L012067
Internal ID: BDB012067
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB012067/BDB012067.sdf
Basic Properties
Compound ID
E3L012067
Internal ID
BDB012067
Molecular formula
C31H30Cl2F2N4O4
Molecular weight
631.507000
Exact mass
630.161217
XLogP
5.5786
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 3.60000000 nM
2 activity record(s) imported
InChIKey
INQDNFRBWRWRNC-VOSTZOEXSA-N
SMILES
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@@]2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F
Aliases
BDBM254013 (preferred) BDBM254013 (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:BDBM254013 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM254013 Open - 10.7270/Q2930W6W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@@]2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012067/BDB012067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012067/BDB012067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012067/BDB012067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012067/BDB012067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012067/BDB012067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM254013 IC50 3.6 nM Very high DOI: 10.7270/Q2930W6W 2 source records