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BDBM50499315

E3L057947
Internal ID: BDB057947
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057947/BDB057947.sdf
Basic Properties
Compound ID
E3L057947
Internal ID
BDB057947
Molecular formula
C32H23Cl2FN2O2
Molecular weight
557.452000
Exact mass
556.112062
XLogP
9.1275
TPSA
47.0200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 5000.00000000 nM
4 activity record(s) imported
InChIKey
ZRXQTBRFBXPOJD-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
Aliases
BDBM50499315 (preferred) ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate (source_name) BDBM50499315 (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:BDBM50499315 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50499315 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499315 Open - 10.1016/j.bmcl.2015.11.019; 10.7270/Q2TF032P PMID: 26584879; 39185935
PubChem CID127035026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057947/BDB057947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057947/BDB057947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057947/BDB057947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057947/BDB057947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057947/BDB057947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50499315 Kd 6700 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50499315 Ki 6700 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50499315 Kd 5000 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50499315 Ki 5000 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1