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BDBM775551

E3L041937
Internal ID: BDB041937
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041937/BDB041937.sdf
Basic Properties
Compound ID
E3L041937
Internal ID
BDB041937
Molecular formula
C39H42F3N9O4
Molecular weight
757.818000
Exact mass
757.331185
XLogP
3.7279
TPSA
137.8200
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
55 / 7
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
PYLYWIOFGFKHRE-RFQWPUQQSA-N
SMILES
C=C(CN1CCN(C2COC2)CC1)C(=O)N[C@@H](C)c1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
Aliases
BDBM775551 (preferred) BDBM775551 (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:BDBM775551 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775551 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CCN(C2COC2)CC1)C(=O)N[C@@H](C)c1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041937/BDB041937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041937/BDB041937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041937/BDB041937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041937/BDB041937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041937/BDB041937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775551 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records