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US12409171, Name RG-0007412

E3L040876
Internal ID: BDB040876
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040876/BDB040876.sdf
Basic Properties
Compound ID
E3L040876
Internal ID
BDB040876
Molecular formula
C26H29FN4O2
Molecular weight
448.542000
Exact mass
448.227454
XLogP
4.3009
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 2340.00000000 nM
1 activity record(s) imported
InChIKey
OSSOUALBNQPYDM-VXKWHMMOSA-N
SMILES
Cc1cccc(C(=O)N[C@@H]2C(=O)N(C)c3c(c(C)nn3C(C)(C)C)[C@@H]2c2ccc(F)cc2)c1
Aliases
BDBM768427 (preferred) US12409171, Name RG-0007412 (source_name) BDBM768427 (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:BDBM768427 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768427 Open - 10.7270/Q2MW2NXW
PubChem CID155520078 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)nn3C(C)(C)C)[C@@H]2c2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040876/BDB040876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040876/BDB040876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040876/BDB040876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040876/BDB040876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040876/BDB040876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768427 EC50 2340 nM Low DOI: 10.7270/Q2MW2NXW 1