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BDBM50615673

E3L063256
Internal ID: BDB063256
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063256/BDB063256.sdf
Basic Properties
Compound ID
E3L063256
Internal ID
BDB063256
Molecular formula
C31H29Cl2FN4O3
Molecular weight
595.502000
Exact mass
594.160074
XLogP
5.7792
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
NAFGFZPKKDOIBX-UZXRVZLOSA-N
SMILES
CNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
Aliases
BDBM50615673 (preferred) BDBM50615673 (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:BDBM50615673 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615673 Open - 10.7270/Q2QF8Z5G PMID: 30525597
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063256/BDB063256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063256/BDB063256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063256/BDB063256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063256/BDB063256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063256/BDB063256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50615673 Ki 2.7 nM Very high DOI: 10.7270/Q2QF8Z5G
PMID: 30525597 		1