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BDBM130044

E3L005536
Internal ID: BDB005536
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005536/BDB005536.sdf
Basic Properties
Compound ID
E3L005536
Internal ID
BDB005536
Molecular formula
C29H23ClFN5O4
Molecular weight
559.985000
Exact mass
559.142260
XLogP
5.5757
TPSA
121.3400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 4.74000000 nM
1 activity record(s) imported
InChIKey
HGWJNENSRSSMNF-UHFFFAOYSA-N
SMILES
COc1ncc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM130044 (preferred) 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetic acid (source_name) BDBM130044 (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:BDBM130044 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130044 Open - 10.7270/Q29P309G
PubChem CID86767067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005536/BDB005536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005536/BDB005536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005536/BDB005536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005536/BDB005536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005536/BDB005536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130044 IC50 4.74 nM Very high DOI: 10.7270/Q29P309G 1