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BDBM112738

E3L004502
Internal ID: BDB004502
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004502/BDB004502.sdf
Basic Properties
Compound ID
E3L004502
Internal ID
BDB004502
Molecular formula
C24H24Cl2FN3O3
Molecular weight
492.378000
Exact mass
491.117875
XLogP
3.4977
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QTYORMVOOUGMHF-ACHCXRFZSA-N
SMILES
O=C(NC1CCC(O)CC1)[C@@H]1NC[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112738 (preferred) (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM112738 (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:BDBM112738 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112738 Open - 10.7270/Q2W094KC
PubChem CID71023097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCC(O)CC1)[C@@H]1NC[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004502/BDB004502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004502/BDB004502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004502/BDB004502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004502/BDB004502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004502/BDB004502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112738 IC50 >10000 nM Low DOI: 10.7270/Q2W094KC 1