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RO8994

E3L066401
Internal ID: LIG000971
E3-ligand related Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/LIG000971/LIG000971.sdf
Basic Properties
Compound ID
E3L066401
Internal ID
LIG000971
Molecular formula
C31H31Cl2FN4O4
Molecular weight
613.517000
Exact mass
612.170639
XLogP
5.6290
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
MURAVORBGFDSMA-ISKXDESKSA-N
SMILES
COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
RO8994 (preferred) BDBM50446191 (source_id) e3_ligand:90 (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:BDBM50446191 medium
; target=E3 ubiquitin-protein ligase Mdm2
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 direct_binder e3_ligand Yes Yes medium e3_ligand:90 high
MDM2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 90 Open -
BindingDB BDBM50446191 Open - 10.1021/ml400359z PMID: 24900784
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50446191 BDBM50446191 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000971/LIG000971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000971/LIG000971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000971/LIG000971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000971/LIG000971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000971/LIG000971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50446191 IC50 5 nM Very high DOI: 10.1021/ml400359z
PMID: 24900784 		1