< Back to small molecule database

US10717742, Example Ib-222

E3L019299
Internal ID: BDB019299
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019299/BDB019299.sdf
Basic Properties
Compound ID
E3L019299
Internal ID
BDB019299
Molecular formula
C33H31Cl2FN6O2
Molecular weight
633.555000
Exact mass
632.186958
XLogP
5.3836
TPSA
105.2800
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
NZQIJRDYZYIKJK-UUZIFAJNSA-N
SMILES
NCCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454485 (preferred) US10717742, Example Ib-222 (source_name) BDBM454485 (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:BDBM454485 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454485 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019299/BDB019299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019299/BDB019299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019299/BDB019299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019299/BDB019299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019299/BDB019299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454485 IC50 9 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454485 IC50 9 nM Very high DOI: 10.7270/Q2J67M16 1