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BDBM50382117

E3L054627
Internal ID: BDB054627
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB054627/BDB054627.sdf
Basic Properties
Compound ID
E3L054627
Internal ID
BDB054627
Molecular formula
C31H29Cl2N5O2
Molecular weight
574.512000
Exact mass
573.169831
XLogP
6.1155
TPSA
75.1800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 19000.00000000 nM
1 activity record(s) imported
InChIKey
IFORBTVIRBZFON-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50382117 (preferred) 6-Chloro-3-[1-(4-Chlorobenzyl)-4-Phenyl-1h-Imidazol-5-Yl]-N-[2-(Morpholin-4-Yl)ethyl]-1h-Indole-2-Carboxamide (source_name) BDBM50382117 (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:BDBM50382117 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382117 Open - 10.1016/j.bmcl.2012.03.083 PMID: 22507962
PubChem CID56951871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054627/BDB054627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054627/BDB054627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054627/BDB054627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054627/BDB054627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054627/BDB054627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50382117 IC50 19000 nM Low DOI: 10.1016/j.bmcl.2012.03.083
PMID: 22507962 		1