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BDBM161882

E3L007209
Internal ID: BDB007209
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007209/BDB007209.sdf
Basic Properties
Compound ID
E3L007209
Internal ID
BDB007209
Molecular formula
C36H46ClN3O3
Molecular weight
604.235000
Exact mass
603.322770
XLogP
7.8091
TPSA
54.0400
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 5.80000000 nM
2 activity record(s) imported
InChIKey
NHJBFVAZLNVPEB-GYNNIAEXSA-N
SMILES
CCN[C@H]1CC[C@H](CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1
Aliases
BDBM161882 (preferred) BDBM161882 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161882 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161882 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161882 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN[C@H]1CC[C@H](CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007209/BDB007209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007209/BDB007209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007209/BDB007209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007209/BDB007209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007209/BDB007209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161882 IC50 5.8 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161882 IC50 4540 nM Low DOI: 10.7270/Q2DV1HMM 1