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BDBM50499313

E3L057945
Internal ID: BDB057945
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057945/BDB057945.sdf
Basic Properties
Compound ID
E3L057945
Internal ID
BDB057945
Molecular formula
C29H20Cl2N2
Molecular weight
467.399000
Exact mass
466.100354
XLogP
8.8117
TPSA
20.7200
HBA / HBD
0 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
Ki unknown 10000.00000000 nM
2 activity record(s) imported
InChIKey
CMHGPSWEIRTQBC-UHFFFAOYSA-N
SMILES
Clc1ccc(Cn2c(-c3c[nH]c4cc(Cl)ccc34)c(-c3ccccc3)c3ccccc32)cc1
Aliases
BDBM50499313 (preferred) 2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-phenylindole (source_name) BDBM50499313 (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:BDBM50499313 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50499313 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499313 Open - 10.1016/j.bmcl.2015.11.019 PMID: 26584879
PubChem CID127035024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(Cn2c(-c3c[nH]c4cc(Cl)ccc34)c(-c3ccccc3)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057945/BDB057945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057945/BDB057945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057945/BDB057945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057945/BDB057945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057945/BDB057945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50499313 Ki 10000 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50499313 Ki >60000 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1