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BDBM741986

E3L037454
Internal ID: BDB037454
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037454/BDB037454.sdf
Basic Properties
Compound ID
E3L037454
Internal ID
BDB037454
Molecular formula
C31H27F4N6O6P
Molecular weight
686.559000
Exact mass
686.166582
XLogP
4.5483
TPSA
169.8100
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
48 / 5
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
RUNNERLNLWFGTF-QQIMBVITSA-N
SMILES
C[C@@H](NC#N)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCOP(=O)(O)O
Aliases
BDBM741986 (preferred) BDBM741986 (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:BDBM741986 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741986 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC#N)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCOP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037454/BDB037454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037454/BDB037454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037454/BDB037454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037454/BDB037454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037454/BDB037454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741986 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records