< Back to small molecule database

BDBM742073

E3L037541
Internal ID: BDB037541
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037541/BDB037541.sdf
Basic Properties
Compound ID
E3L037541
Internal ID
BDB037541
Molecular formula
C31H26F4N8O3
Molecular weight
634.594000
Exact mass
634.206400
XLogP
4.1094
TPSA
129.1500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
46 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
MSWNEJOTIODMCK-RSEQLOHWSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2ccn(C(F)(F)F)n2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3ccccc3)c21
Aliases
BDBM742073 (preferred) BDBM742073 (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:BDBM742073 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742073 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2ccn(C(F)(F)F)n2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N3CCC[C@H]3C#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037541/BDB037541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037541/BDB037541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037541/BDB037541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037541/BDB037541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037541/BDB037541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742073 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742073 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1