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BDBM775419

E3L041805
Internal ID: BDB041805
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041805/BDB041805.sdf
Basic Properties
Compound ID
E3L041805
Internal ID
BDB041805
Molecular formula
C39H44F3N9O4
Molecular weight
759.834000
Exact mass
759.346836
XLogP
3.7632
TPSA
121.0700
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
55 / 7
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
HDLRGLHIEDQHIN-MSBIAQBTSA-N
SMILES
C/C=C(\CN1CCN(C2COC2)CC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C(F)(F)F)n2)c1
Aliases
BDBM775419 (preferred) BDBM775419 (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:BDBM775419 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775419 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\CN1CCN(C2COC2)CC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041805/BDB041805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041805/BDB041805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041805/BDB041805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041805/BDB041805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041805/BDB041805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775419 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775419 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1