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BDBM119724

E3L005181
Internal ID: BDB005181
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005181/BDB005181.sdf
Basic Properties
Compound ID
E3L005181
Internal ID
BDB005181
Molecular formula
C30H36Cl2FN3O2
Molecular weight
560.541000
Exact mass
559.216861
XLogP
5.9200
TPSA
73.3900
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 3000.00000000 nM
1 activity record(s) imported
InChIKey
MIXMBJVFBHEWEI-KMXBVAHZSA-N
SMILES
O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](CC2CCCC2)[C@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM119724 (preferred) (2'R,3R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopentylmethyl)-N-(4-hydroxycyclohexyl)spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM119724 (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:BDBM119724 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119724 Open - 10.7270/Q27S7MD6
PubChem CID91663832 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]1N[C@H](CC2CCCC2)[C@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005181/BDB005181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005181/BDB005181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005181/BDB005181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005181/BDB005181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005181/BDB005181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119724 IC50 <3000 nM Uncertain DOI: 10.7270/Q27S7MD6 1