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BDBM50234695

E3L049164
Internal ID: BDB049164
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049164/BDB049164.sdf
Basic Properties
Compound ID
E3L049164
Internal ID
BDB049164
Molecular formula
C34H36ClFN6O3
Molecular weight
631.152000
Exact mass
630.252145
XLogP
7.0102
TPSA
106.9500
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
45 / 6
Activity summary
Ki unknown 6990.00000000 nM
2 activity record(s) imported
InChIKey
TXXXBOUIDRPXRE-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
Aliases
BDBM50234695 (preferred) ethyl 6-chloro-3-[(cyclohexylmethylamino)-[1-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]tetrazol-5-yl]methyl]-1H-indole-2-carboxylate (source_name) BDBM50234695 (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:BDBM50234695 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234695 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234695 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137633360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049164/BDB049164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049164/BDB049164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049164/BDB049164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049164/BDB049164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049164/BDB049164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234695 Ki 26080 nM Low DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50234695 Ki 6990 nM Low DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1