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BDBM129871

E3L005377
Internal ID: BDB005377
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005377/BDB005377.sdf
Basic Properties
Compound ID
E3L005377
Internal ID
BDB005377
Molecular formula
C31H29ClN6O3
Molecular weight
569.065000
Exact mass
568.198966
XLogP
5.4064
TPSA
113.1400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 1.95000000 nM
1 activity record(s) imported
InChIKey
CHFDCRYERMGCLR-UHFFFAOYSA-N
SMILES
CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM129871 (preferred) BDBM129871 (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:BDBM129871 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129871 Open - 10.7270/Q29P309G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005377/BDB005377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005377/BDB005377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005377/BDB005377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005377/BDB005377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005377/BDB005377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129871 IC50 1.95 nM Very high DOI: 10.7270/Q29P309G 1