< Back to small molecule database

US12409171, Name RG-0005655

E3L040872
Internal ID: BDB040872
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040872/BDB040872.sdf
Basic Properties
Compound ID
E3L040872
Internal ID
BDB040872
Molecular formula
C28H25FN4O2
Molecular weight
468.532000
Exact mass
468.196154
XLogP
4.5351
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 446.00000000 nM
1 activity record(s) imported
InChIKey
MQTYASPHVDMCSB-DQEYMECFSA-N
SMILES
Cc1cccc(C(=O)N[C@@H]2C(=O)N(C)c3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1
Aliases
BDBM768423 (preferred) US12409171, Name RG-0005655 (source_name) BDBM768423 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM768423 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768423 Open - 10.7270/Q2MW2NXW
PubChem CID155424353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)N[C@@H]2C(=O)N(C)c3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040872/BDB040872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040872/BDB040872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040872/BDB040872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040872/BDB040872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040872/BDB040872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768423 EC50 446 nM Moderate DOI: 10.7270/Q2MW2NXW 1