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BDBM143517

E3L006237
Internal ID: BDB006237
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006237/BDB006237.sdf
Basic Properties
Compound ID
E3L006237
Internal ID
BDB006237
Molecular formula
C29H29Cl2N5O3
Molecular weight
566.489000
Exact mass
565.164745
XLogP
5.5267
TPSA
95.3800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.55100000 nM
1 activity record(s) imported
InChIKey
DLKYKILDEXFUBY-UHFFFAOYSA-N
SMILES
COc1ccc(CN)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM143517 (preferred) 2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143517 (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:BDBM143517 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143517 Open - 10.7270/Q2K35SC8
PubChem CID71585278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN)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/BDB006237/BDB006237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006237/BDB006237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006237/BDB006237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006237/BDB006237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006237/BDB006237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143517 IC50 0.551 nM Very high DOI: 10.7270/Q2K35SC8 1