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BDBM143541

E3L006245
Internal ID: BDB006245
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006245/BDB006245.sdf
Basic Properties
Compound ID
E3L006245
Internal ID
BDB006245
Molecular formula
C31H26ClN5O2
Molecular weight
536.035000
Exact mass
535.177503
XLogP
7.4468
TPSA
75.5100
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.17600000 nM
1 activity record(s) imported
InChIKey
XZSCIWBDQSNTCS-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)ccc2C)c(C)c1
Aliases
BDBM143541 (preferred) 3-[5-(5-chloro-2-methylphenyl)-4-(4-isocyano-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxybenzonitrile (source_name) BDBM143541 (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:BDBM143541 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143541 Open - 10.7270/Q2K35SC8
PubChem CID91801053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(C2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)ccc2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006245/BDB006245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006245/BDB006245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006245/BDB006245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006245/BDB006245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006245/BDB006245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143541 IC50 0.176 nM Very high DOI: 10.7270/Q2K35SC8 1