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BDBM192245

E3L008091
Internal ID: BDB008091
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008091/BDB008091.sdf
Basic Properties
Compound ID
E3L008091
Internal ID
BDB008091
Molecular formula
C33H36ClN5O3
Molecular weight
586.136000
Exact mass
585.250668
XLogP
5.7275
TPSA
107.1900
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
Ki unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
NUDOFPZNMCFUGO-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)NCCc2ccncc2)[nH]c2cc(Cl)ccc12
Aliases
BDBM192245 (preferred) 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide (source_name) BDBM192245 (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:BDBM192245 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192245 Open - 10.7270/Q2DR2T9N
PubChem CID56941081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)NCCc2ccncc2)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008091/BDB008091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008091/BDB008091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008091/BDB008091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008091/BDB008091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008091/BDB008091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192245 Ki 6000 nM Low DOI: 10.7270/Q2DR2T9N 1