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BDBM162151

E3L007266
Internal ID: BDB007266
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007266/BDB007266.sdf
Basic Properties
Compound ID
E3L007266
Internal ID
BDB007266
Molecular formula
C37H46ClN5O4
Molecular weight
660.259000
Exact mass
659.323833
XLogP
6.3261
TPSA
78.4500
HBA / HBD
7 / 0
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 4.10000000 nM
2 activity record(s) imported
InChIKey
SCYOOAARUYQRGU-YFMCWZQFSA-N
SMILES
CCN1CN([C@H]2CC[C@H](CN(C)c3ccc(N4C(=O)Cc5cc(OC)c(OC(C)C)cc5[C@@H]4c4ccc(Cl)cc4)cn3)CC2)CC1=O
Aliases
BDBM162151 (preferred) BDBM162151 (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:BDBM162151 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162151 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162151 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CN([C@H]2CC[C@H](CN(C)c3ccc(N4C(=O)Cc5cc(OC)c(OC(C)C)cc5[C@@H]4c4ccc(Cl)cc4)cn3)CC2)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007266/BDB007266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007266/BDB007266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007266/BDB007266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007266/BDB007266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007266/BDB007266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162151 IC50 4.1 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162151 IC50 5090 nM Low DOI: 10.7270/Q2DV1HMM 1