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BDBM192238

E3L008084
Internal ID: BDB008084
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008084/BDB008084.sdf
Basic Properties
Compound ID
E3L008084
Internal ID
BDB008084
Molecular formula
C31H40ClN5O5
Molecular weight
598.144000
Exact mass
597.271797
XLogP
3.7198
TPSA
135.7900
HBA / HBD
6 / 5
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
Ki unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
BXMBQDSQLPJRKK-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1
Aliases
BDBM192238 (preferred) 3-[2-(benzylamino)-1-[[4-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192238 (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:BDBM192238 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192238 Open - 10.7270/Q2DR2T9N
PubChem CID56941531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12)C(=O)NCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008084/BDB008084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008084/BDB008084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008084/BDB008084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008084/BDB008084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008084/BDB008084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192238 Ki 7000 nM Low DOI: 10.7270/Q2DR2T9N 1