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BDBM161880

E3L007208
Internal ID: BDB007208
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007208/BDB007208.sdf
Basic Properties
Compound ID
E3L007208
Internal ID
BDB007208
Molecular formula
C34H42ClN3O3
Molecular weight
576.181000
Exact mass
575.291470
XLogP
7.1583
TPSA
68.0300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 3.70000000 nM
2 activity record(s) imported
InChIKey
NKIPMVCPPOTZLF-TWZRQJNISA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N)CC3)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161880 (preferred) BDBM161880 (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:BDBM161880 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161880 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161880 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N)CC3)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007208/BDB007208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007208/BDB007208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007208/BDB007208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007208/BDB007208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007208/BDB007208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161880 IC50 3.7 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161880 IC50 4040 nM Low DOI: 10.7270/Q2DV1HMM 1