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BDBM50279227

E3L050834
Internal ID: BDB050834
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050834/BDB050834.sdf
Basic Properties
Compound ID
E3L050834
Internal ID
BDB050834
Molecular formula
C33H39ClF3N3O4
Molecular weight
634.139000
Exact mass
633.258119
XLogP
8.2078
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
44 / 4
Activity summary
Ki unknown 140.00000000 nM
2 activity record(s) imported
InChIKey
UGQIEUVQPKDGJY-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCCCCCCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
Aliases
BDBM50279227 (preferred) 6-chloro-3-[3,19-dioxo-1-[(3,4,5-trifluorophenyl)methyl]-1,4-diazacyclononadec-2-yl]-1H-indole-2-carboxylic acid (source_name) BDBM50279227 (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:BDBM50279227 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279227 Open - 10.1021/acsmedchemlett.7b00219 PMID: 29057045
PubChem CID145955221 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)NCCCCCCCCCCCCCCC(=O)N1Cc1cc(F)c(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050834/BDB050834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050834/BDB050834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050834/BDB050834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050834/BDB050834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050834/BDB050834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50279227 Kd <1000 nM Uncertain DOI: 10.1021/acsmedchemlett.7b00219
PMID: 29057045 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50279227 Ki 140 nM Moderate DOI: 10.1021/acsmedchemlett.7b00219
PMID: 29057045 		1