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BDBM31285

E3L001417
Internal ID: BDB001417
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001417/BDB001417.sdf
Basic Properties
Compound ID
E3L001417
Internal ID
BDB001417
Molecular formula
C23H15Cl2IN2O4
Molecular weight
581.193000
Exact mass
579.945360
XLogP
5.5595
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 67.00000000 nM
6 activity record(s) imported
InChIKey
HQEQUYKKMMKSSX-PMACEKPBSA-N
SMILES
O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31285 (preferred) (4-Chlorophenyl)[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-YL]acetic acid (source_name) BDBM31285 (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:BDBM31285 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31285 Open - 10.1016/j.bmcl.2006.03.055; 10.1016/j.bmcl.2005.02.018; 10.1038/nature06526; 10.1021/jm049137g; 10.1016/j.bmc.2011.11.071 PMID: 16600594; 15780621; 18075579; 15715460; 22230199
PubChem CID656933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001417/BDB001417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001417/BDB001417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001417/BDB001417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001417/BDB001417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001417/BDB001417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31285 IC50 420 nM Moderate DOI: 10.1038/nature06526
PMID: 18075579 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31285 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2005.02.018
PMID: 15780621 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31285 IC50 420 nM Moderate DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31285 Kd 67 nM High DOI: 10.1038/nature06526
PMID: 18075579 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31285 Kd 80 nM High DOI: 10.1021/jm049137g
PMID: 15715460 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31285 Kd 80 nM High DOI: 10.1016/j.bmc.2011.11.071
PMID: 22230199 		1