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BDBM143574

E3L006256
Internal ID: BDB006256
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006256/BDB006256.sdf
Basic Properties
Compound ID
E3L006256
Internal ID
BDB006256
Molecular formula
C27H27Cl2N7O3
Molecular weight
568.465000
Exact mass
567.155243
XLogP
4.6156
TPSA
98.3800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.10300000 nM
1 activity record(s) imported
InChIKey
UZHVOERTZALWJN-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM143574 (preferred) 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143574 (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:BDBM143574 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143574 Open - 10.7270/Q2K35SC8
PubChem CID89601606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)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/BDB006256/BDB006256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006256/BDB006256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006256/BDB006256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006256/BDB006256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006256/BDB006256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143574 IC50 0.103 nM Very high DOI: 10.7270/Q2K35SC8 1