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BDBM50515610

E3L058703
Internal ID: BDB058703
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058703/BDB058703.sdf
Basic Properties
Compound ID
E3L058703
Internal ID
BDB058703
Molecular formula
C31H29ClN4O5
Molecular weight
573.049000
Exact mass
572.182648
XLogP
5.5846
TPSA
135.5200
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 2240.00000000 nM
2 activity record(s) imported
InChIKey
YTLMZZSMAWUXCZ-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(C#N)cc2)cc1
Aliases
BDBM50515610 (preferred) 3-[2-(tert-butylamino)-1-[[4-[(4-cyanophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515610 (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:BDBM50515610 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515610 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515610 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155532432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(C#N)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058703/BDB058703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058703/BDB058703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058703/BDB058703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058703/BDB058703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058703/BDB058703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515610 Ki 2240 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50515610 Ki 11150 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1