< Back to small molecule database

BDBM50279232

E3L050839
Internal ID: BDB050839
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050839/BDB050839.sdf
Basic Properties
Compound ID
E3L050839
Internal ID
BDB050839
Molecular formula
C33H37ClF3N3O4
Molecular weight
632.123000
Exact mass
631.242469
XLogP
7.9838
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
44 / 4
Activity summary
Ki unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
IKXAPNSFGNWURL-HWKANZROSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCC/C=C/CCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
Aliases
BDBM50279232 (preferred) 6-chloro-3-[(13E)-3,19-dioxo-1-[(3,4,5-trifluorophenyl)methyl]-1,4-diazacyclononadec-13-en-2-yl]-1H-indole-2-carboxylic acid (source_name) BDBM50279232 (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:BDBM50279232 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279232 Open - 10.1021/acsmedchemlett.7b00219 PMID: 29057045
PubChem CID145972713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCC/C=C/CCCCC(=O)N1Cc1cc(F)c(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050839/BDB050839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050839/BDB050839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050839/BDB050839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050839/BDB050839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050839/BDB050839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50279232 Ki 340 nM Moderate DOI: 10.1021/acsmedchemlett.7b00219
PMID: 29057045 		1