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BDBM143518

E3L006238
Internal ID: BDB006238
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006238/BDB006238.sdf
Basic Properties
Compound ID
E3L006238
Internal ID
BDB006238
Molecular formula
C31H31Cl2N5O4
Molecular weight
608.526000
Exact mass
607.175310
XLogP
5.7041
TPSA
98.4600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.39600000 nM
1 activity record(s) imported
InChIKey
XEXIOQWTQYGVGN-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(C)=O)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM143518 (preferred) N-[[3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxyphenyl]methyl]acetamide (source_name) BDBM143518 (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:BDBM143518 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143518 Open - 10.7270/Q2K35SC8
PubChem CID71585279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(C)=O)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006238/BDB006238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006238/BDB006238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006238/BDB006238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006238/BDB006238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006238/BDB006238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143518 IC50 0.396 nM Very high DOI: 10.7270/Q2K35SC8 1