< Back to small molecule database

US10576064, Example I-72

E3L017994
Internal ID: BDB017994
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017994/BDB017994.sdf
Basic Properties
Compound ID
E3L017994
Internal ID
BDB017994
Molecular formula
C31H26Cl2FN7O2
Molecular weight
618.500000
Exact mass
617.150907
XLogP
5.3911
TPSA
107.1100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
BWEOITLIKXJEDJ-GURVGDRESA-N
SMILES
O=C1[C@@H]2[C@H](CCN1c1ccc(-c3nnn[nH]3)cc1)N(CC1CC1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)[C@H]2c1cccc(Cl)c1F
Aliases
BDBM431960 (preferred) US10576064, Example I-72 (source_name) BDBM431960 (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:BDBM431960 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431960 Open - 10.7270/Q2NC63KF
PubChem CID118636458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@@H]2[C@H](CCN1c1ccc(-c3nnn[nH]3)cc1)N(CC1CC1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)[C@H]2c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017994/BDB017994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017994/BDB017994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017994/BDB017994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017994/BDB017994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017994/BDB017994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431960 IC50 17 nM High DOI: 10.7270/Q2NC63KF 1