< Back to small molecule database

BDBM50499317

E3L057949
Internal ID: BDB057949
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057949/BDB057949.sdf
Basic Properties
Compound ID
E3L057949
Internal ID
BDB057949
Molecular formula
C36H32Cl2N4O2
Molecular weight
623.584000
Exact mass
622.190232
XLogP
7.8737
TPSA
62.2900
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 7
Activity summary
Ki unknown 6090.00000000 nM
2 activity record(s) imported
InChIKey
JGZBGIYKXKIGEC-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
Aliases
BDBM50499317 (preferred) 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide (source_name) BDBM50499317 (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:BDBM50499317 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50499317 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499317 Open - 10.1016/j.bmcl.2015.11.019 PMID: 26584879
PubChem CID127035702 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)c2ccccc2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057949/BDB057949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057949/BDB057949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057949/BDB057949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057949/BDB057949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057949/BDB057949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50499317 Ki >60000 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50499317 Ki 6090 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1