< Back to small molecule database

US10717742, Example Ib-207

E3L019285
Internal ID: BDB019285
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019285/BDB019285.sdf
Basic Properties
Compound ID
E3L019285
Internal ID
BDB019285
Molecular formula
C31H26Cl2FN5O3
Molecular weight
606.485000
Exact mass
605.139673
XLogP
6.0967
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
MMELGTWRMKFXRI-DDXTWNMFSA-N
SMILES
Cc1c(C(=O)O)ccc2c1nc1n2CC[C@H]2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454471 (preferred) US10717742, Example Ib-207 (source_name) BDBM454471 (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:BDBM454471 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454471 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)O)ccc2c1nc1n2CC[C@H]2[C@@H]1[C@H](c1ccnc(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/BDB019285/BDB019285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019285/BDB019285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019285/BDB019285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019285/BDB019285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019285/BDB019285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454471 IC50 8 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454471 IC50 8 nM Very high DOI: 10.7270/Q2SJ1PPW 1