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US10544132, Example 118

E3L017954
Internal ID: BDB017954
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017954/BDB017954.sdf
Basic Properties
Compound ID
E3L017954
Internal ID
BDB017954
Molecular formula
C32H32Cl2FNO6
Molecular weight
616.513000
Exact mass
615.159071
XLogP
6.7485
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 87000.00000000 nM
1 activity record(s) imported
InChIKey
DLUFTCNJNCOQGS-AJQTZOPKSA-N
SMILES
CCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](O)(CC)C3CCOCC3)cc2C(=O)N1Cc1ccc(Cl)cc1C(=O)O
Aliases
BDBM427177 (preferred) US10544132, Example 118 (source_name) BDBM427177 (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:BDBM427177 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427177 Open - 10.7270/Q27H1N06
PubChem CID135281631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](O)(CC)C3CCOCC3)cc2C(=O)N1Cc1ccc(Cl)cc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017954/BDB017954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017954/BDB017954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017954/BDB017954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017954/BDB017954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017954/BDB017954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427177 IC50 87000 nM Low DOI: 10.7270/Q27H1N06 1