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BDBM628691

E3L031479
Internal ID: BDB031479
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031479/BDB031479.sdf
Basic Properties
Compound ID
E3L031479
Internal ID
BDB031479
Molecular formula
C33H33ClFN3O5
Molecular weight
606.094000
Exact mass
605.209277
XLogP
5.0261
TPSA
115.9100
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.64000000 nM
2 activity record(s) imported
InChIKey
TWMPEOLEJLTRSB-NFCCVXSLSA-N
SMILES
CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CCOCC1
Aliases
BDBM628691 (preferred) BDBM628691 (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:BDBM628691 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628691 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031479/BDB031479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031479/BDB031479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031479/BDB031479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031479/BDB031479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031479/BDB031479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628691 IC50 11 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628691 IC50 0.64 nM Very high DOI: 10.7270/Q2FJ2MZX 1