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BDBM31305

E3L001436
Internal ID: BDB001436
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001436/BDB001436.sdf
Basic Properties
Compound ID
E3L001436
Internal ID
BDB001436
Molecular formula
C28H25Cl2IN2O4
Molecular weight
651.328000
Exact mass
650.023611
XLogP
7.1442
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
VLOPNYYNACVDTC-QUGAMOGWSA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31305 (preferred) 5-{(3S)-3-(4-Chlorophenyl)-4-[(R)-1-(4-chlorophenyl)-ethyl]-7-iodo-2,5-dioxo-2,3,4,5-tetrahydro-benzo[e][1,4]diazepin-1-yl}-pentanoic acid (source_name) BDBM31305 (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:BDBM31305 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31305 Open - 10.1016/j.bmcl.2006.03.067; 10.1016/j.bmcl.2006.03.055 PMID: 16630722; 16600594
PubChem CID11952815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001436/BDB001436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001436/BDB001436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001436/BDB001436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001436/BDB001436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001436/BDB001436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31305 IC50 700 nM Moderate DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31305 IC50 856 nM Moderate DOI: 10.1016/j.bmcl.2006.03.067
PMID: 16630722 		1