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BDBM192234

E3L008080
Internal ID: BDB008080
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008080/BDB008080.sdf
Basic Properties
Compound ID
E3L008080
Internal ID
BDB008080
Molecular formula
C30H37ClN4O4
Molecular weight
553.103000
Exact mass
552.250333
XLogP
4.8860
TPSA
112.3200
HBA / HBD
5 / 4
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
YRBFEVFYAFDUSE-RMVMEJTISA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(N[C@H](CC(C)C)C(=O)NCC1CC1)C(=O)NCc1ccccc1
Aliases
BDBM192234 (preferred) ethyl 3-[2-(benzylamino)-1-[[(2R)-1-(cyclopropylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192234 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM192234 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192234 Open - 10.7270/Q2DR2T9N
PubChem CID56941381 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(N[C@H](CC(C)C)C(=O)NCC1CC1)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008080/BDB008080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008080/BDB008080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008080/BDB008080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008080/BDB008080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008080/BDB008080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192234 Ki 8000 nM Low DOI: 10.7270/Q2DR2T9N 1