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BDBM129952

E3L005455
Internal ID: BDB005455
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005455/BDB005455.sdf
Basic Properties
Compound ID
E3L005455
Internal ID
BDB005455
Molecular formula
C25H20Cl2FN5O
Molecular weight
496.373000
Exact mass
495.102894
XLogP
6.3039
TPSA
77.0400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.60000000 nM
1 activity record(s) imported
InChIKey
NRQJFOUPSSTZJN-UHFFFAOYSA-N
SMILES
CC(C)n1c(-c2ccnc(N)c2)nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129952 (preferred) 2-(2-amino-4-pyridinyl)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129952 (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:BDBM129952 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129952 Open - 10.7270/Q29P309G
PubChem CID71680282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1c(-c2ccnc(N)c2)nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005455/BDB005455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005455/BDB005455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005455/BDB005455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005455/BDB005455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005455/BDB005455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129952 IC50 6.6 nM Very high DOI: 10.7270/Q29P309G 1